Hexanoylglycine.mol
  Mrv1652305271900152D          

 12 11  0  0  0  0            999 V2000
    2.2688    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000701

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
UPCKIPHSXMXJOX-UHFFFAOYSA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.2096

> <EXACT_MASS>
173.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.745990944221177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexanamidoacetic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.7056128879999999

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99295114693626

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251619753846688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6781919217097747

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
43.8771

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000701

> <GENERIC_NAME>
Hexanoylglycine

> <SYNONYMS>
Caproylglycine; Hexanoylglycine; N-Caproylglycine; N-hexanoyl-Glycine; n-Hexanoylglycine

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