Mrv2104 06072104332D          

 13 13  0  0  0  0            999 V2000
    1.1692   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    3.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -1.5649    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  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001829

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CO)C1=CC=C(CO)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O3/c1-7(5-11)9-3-2-8(6-12)4-10(9)13/h2-4,7,11-13H,5-6H2,1H3

> <INCHI_KEY>
QOHXGIFTUIWUKS-UHFFFAOYNA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.219

> <EXACT_MASS>
182.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001910531567531863

> <JCHEM_AVERAGE_POLARIZABILITY>
19.680850397972755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)phenol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.788614991

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.993740144961997

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.718017994415339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6609304192661005

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
50.89730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$