Mrv0541 02241203482D          

 11 10  0  0  0  0            999 V2000
   11.9908   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5631   -5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8486   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2776   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1342   -5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052   -5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9921   -5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197   -5.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052   -6.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9921   -6.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7066   -5.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012175

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)NCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
TZZSWAXSIGWXOS-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.882839501527194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamidopentanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.35838634766666655

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.936010347023988

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.591615336812979

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6273255306025484

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
39.5026

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012175

> <GENERIC_NAME>
5-Acetamidovalerate

$$$$