Mrv2104 11072208592D          

 11 11  0  0  0  0            999 V2000
   -5.5803    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000031

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
RECUKUPTGUEGMW-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>
-0.000377457369457909

> <JCHEM_AVERAGE_POLARIZABILITY>
17.863887111946266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746285

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.2709

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvacrol

> <JCHEM_VEBER_RULE>
1

$$$$