Mrv2104 06072104332D          

 12 12  0  0  0  0            999 V2000
   -0.3589    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.4125    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001827

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
UNNQYEJIPIBHFS-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>
-0.0013941142078099473

> <JCHEM_AVERAGE_POLARIZABILITY>
18.800238603675876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.1473398776666666

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.204882664026778

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.855097665582642

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8042763341605523

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.04560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-2-isopropylphenol

> <JCHEM_VEBER_RULE>
0

$$$$