Mrv1652305271900322D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001877

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC(CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
NIJJYAXOARWZEE-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.996878483662726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpentanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144389811177235

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valproic acid

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001877

> <GENERIC_NAME>
Valproic acid

> <SYNONYMS>
(n-C3H7)2CHCOOH; (S)-2-propyl-4-pentanoate; (S)-2-propyl-4-pentanoic acid; 2 PP (base); 2-n-Propyl-n-valeric acid; 2-propyl-Pentanoate; 2-propyl-Pentanoic acid; 2-Propylpentanoate; 2-Propylpentanoic acid; 2-propylpentanoic acid (ACD/Name 4.0); 2-Propylvaleric acid; 4-Heptanecarboxylic acid; acide valproique [inn-french]; acido valproico [inn-spanish]; acidum valproicum [inn-latin]; Alti-valproic; APO-divalproex; Apo-valproic; Apo-valproic syrup; Avugane; Baceca; Convulex; Delepsine; Depakene; Depakene Cap 250mg; Depakene Cap 500mg; Depakin; Depakin chrono; Depakine; Depakine chrono; Deproic; Di-n-propylacetic acid; Di-n-propylessigsaure; Di-n-propylessigsaure [german]; Dipropylacetate; Dipropylacetic acid; Divalproex; Divalproex-125; Divalproex-250; Divalproex-500; DOM-divalproex; Dom-valproate; DOM-valproic; Dom-valproic acid; DOM-valproic acid E.C.; Dom-valproic acid syrup; DPA; DPA (van); Epiject I.V.; Epilex; Epilim; Epival; Epival Ect 125mg; Epival Ect 250mg; Epival Ect 500mg; Epival er; Ergenyl; Gen-divalproex; Gen-Valproic - Cap 250mg; Kyselina 2-propylvalerova; Kyselina 2-propylvalerova [Czech]; Med valproic; Mylproin; Myproate; Myproic acid; N-dipropylacetic acid; N-DPA; nchembio815-comp21; Novo-divalproex; Novo-valproic; Novo-Valproic - ECC; Novo-valproic soft gel cap; Nu-Divalproex 125mg; Nu-Divalproex 250mg; Nu-Divalproex 500mg; Nu-valproic; PEAC; Penta-valproic; PHL-valproate; PHL-valproic acid; PHL-valproic acid E.C.; PMS-Divalproex; PMS-Divalproex (125mg); PMS-Divalproex (500mg); PMS-valproate; PMS-valproic acid; PMS-valproic acid E.C.; Propylvaleric acid; Ratio-Valproic - ECC; Ratio-Valproic 50mg/mL Syrup; Ratio-Valproic-Cap 250mg; S(-)-4-En-valproate; S(-)-4-En-valproic acid; S-2-n-Propyl-4-pentenoate; S-2-n-Propyl-4-pentenoic acid; Sandoz valproic; Savicol; Sodium hydrogen divalproate; Sodium hydrogen divalproic acid; Sprinkle; Valcote; Valparin; Valproate; Valproate semisodique [french]; Valproate semisodium; Valproato semisodico [spanish]; Valproatum seminatricum [latin]; Valproic acid; Valproic acid USP; Valproic acid USP24; Valproic acid [usan:ban:inn]; Valproic-250; VPA

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