Mrv2104 06072104322D          

 12 12  0  0  0  0            999 V2000
    1.2817   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    2.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    1.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -1.4606    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
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001788

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
YZZAPGQHAYCEDP-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019530970578219595

> <JCHEM_AVERAGE_POLARIZABILITY>
18.633508051659653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1129038093333334

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.735874826859753

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.708431195174487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9794597950466466

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.953

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$