102803
  Mrv0541 02241223112D          

 10 10  0  0  1  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011089

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3

> <INCHI_KEY>
PMRFBLQVGJNGLU-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.749223654064195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1-hydroxyethyl)phenol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.318905751666667

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.968135872857296

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472929749891833

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878863404007853

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.27360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4'-hydroxyphenyl)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxy-alpha-methylbenzyl alcohol

> <CAS>
2380-91-8

$$$$