Mrv0541 02231219182D          

 10 10  0  0  0  0            999 V2000
   15.4680   -7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4680   -7.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7535   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7535   -8.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0390   -7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0390   -7.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -6.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -5.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8968   -7.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3246   -8.3047    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  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022785

> <DATABASE_NAME>
foodb

> <SMILES>
OC1CCC(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

> <INCHI_KEY>
HCFRWBBJISAZNK-UHFFFAOYSA-N

> <FORMULA>
C7H12O3

> <MOLECULAR_WEIGHT>
144.1684

> <EXACT_MASS>
144.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.941165029867548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.5034379763333333

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.156403910923604

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.507264942548631

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4181895475251145

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.5154

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022785

> <GENERIC_NAME>
4-Hydroxycyclohexylcarboxylic acid

$$$$