Mrv1652302102020352D          

 16 17  0  0  0  0            999 V2000
   -4.6554   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012830

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

> <INCHI_KEY>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.445830253977434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1,2-diphenylethan-1-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.650074693666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.617625340174715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8407029979448213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.52090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-benzoin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012830

> <GENERIC_NAME>
(±)-Benzoin

$$$$