Mrv0541 02241203472D          

 10  9  0  0  0  0            999 V2000
   11.2296  -10.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5151  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441  -10.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007  -10.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585  -10.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727  -10.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862  -10.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585  -11.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0872  -10.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   -9.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012151

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)

> <INCHI_KEY>
GWENQMVPLJAMAE-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.618438282127595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-oxohexanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-2.151053014118317

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2413405203245573

> <JCHEM_PKA_STRONGEST_BASIC>
10.005116205021158

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
35.4048

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012151

> <GENERIC_NAME>
2-Keto-6-aminocaproate

$$$$