2-Keto-6-aminocaproic acid.mol
  Mrv0541 02231219192D          

 12 11  0  0  0  0            999 V2000
    1.1822    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002025

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-4(6(10)11)7(2,12)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
CCFYMOIEFAALDH-UHFFFAOYSA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.1672

> <EXACT_MASS>
176.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45380498951939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,3-dimethylpentanedioic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.20525496266666643

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.533171477802076

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7862043774803276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1203430193514716

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
38.712199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,3-dimethylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002025

> <GENERIC_NAME>
2,3-Dimethyl-3-hydroxyglutaric acid

> <SYNONYMS>
2,3-Dimethyl-3-hydroxyglutarate

$$$$