Mrv1909 02112011222D          

 16 17  0  0  0  0            999 V2000
    2.1429   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07635

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

> <INCHI_KEY>
RXNYJUSEXLAVNQ-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.2167

> <EXACT_MASS>
214.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.341731172049437

> <JCHEM_AVERAGE_POLARIZABILITY>
22.238129641647483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxybenzoyl)phenol

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.82546821

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.158700590849742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.55001799404811

> <JCHEM_PKA_STRONGEST_BASIC>
-6.932285242769263

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.59530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-Dihydroxybenzophenone

> <SYNONYMS>
4,4-Dihydroxybenzophenone; 4,4'-Dihydroxydiphenyl ketone; Bis(4-hydroxyphenyl) ketone; Bis(p-hydroxy)benzophenone; p,p'-Dihydroxybenzophenone

$$$$