Cymen-8-ol (m-)
  Mrv2104 06072104282D          

 11 11  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000965

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=CC(=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8-5-4-6-9(7-8)10(2,3)11/h4-7,11H,1-3H3

> <INCHI_KEY>
NARIBLVZTLPQJB-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3619083820537308e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.73949658680398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylphenyl)propan-2-ol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.4164691310000004

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.624739000871733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9629391610187037

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.9721

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylphenyl)propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$