Mrv1718006231817542D          

 16 17  0  0  0  0            999 V2000
   -2.4990    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  4  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 13 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14120

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3

> <INCHI_KEY>
PQSXNIMHIHYFEE-UHFFFAOYSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.264

> <EXACT_MASS>
214.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.245304067469892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-phenylethyl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.7449282959999994

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.800221572282785

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.462388415326389

> <JCHEM_PKA_STRONGEST_BASIC>
-5.442097789197654

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
64.30560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethyl resorcinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14120

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Phenylethyl resorcinol

> <SYNONYMS>
(+/-)-Phenylethyl resorcinol

> <PRODUCTS>
I-max Lightening 5

$$$$