Menthane (3,8-dihydroxy-p-, 7-carboxylic acid)
  Mrv2104 06072104282D          

 14 14  0  0  0  0            999 V2000
   -1.0018   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -2.6151    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001013

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13)

> <INCHI_KEY>
RIIGXCBSCSKGKB-UHFFFAOYNA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965369134314837

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54644048785333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.170440606

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.61852278375742

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.540973534949695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8041821894323684

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
50.87389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$