Mrv2104 06072104322D          

 12 12  0  0  0  0            999 V2000
    1.1692   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.6375    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001789

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H14O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3-5,8,11-12H,6H2,1-2H3

> <INCHI_KEY>
VHOPRFFVGRPDLW-UHFFFAOYNA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00042266925566231226

> <JCHEM_AVERAGE_POLARIZABILITY>
18.746630165379358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxypropan-2-yl)-2-methylphenol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.0693861476666666

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.423710787594372

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.373819372857572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.629425649877879

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.122600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxypropan-2-yl)-2-methylphenol

> <JCHEM_VEBER_RULE>
0

$$$$