Mrv2104 10032320522D          

 13 13  0  0  0  0            999 V2000
   12.4150  -11.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1297  -10.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1302  -10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4160   -9.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165   -8.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313   -8.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1318   -7.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8455   -8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8450   -9.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5592  -10.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439  -11.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5587  -10.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8434  -12.2126    0.0000 O   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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003077

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C1CCC(C)CC1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O3/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)

> <INCHI_KEY>
XDPVHCZRHHPGNX-UHFFFAOYNA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944032506205165

> <JCHEM_AVERAGE_POLARIZABILITY>
20.587950853303987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4-methylcyclohexyl)propanoic acid

> <JCHEM_LOGP>
1.5999985639999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.941772042664736

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.750374205383822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.836606913462763

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
49.1366

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4-methylcyclohexyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$