Mrv0541 02241203392D          

 16 17  0  0  1  0            999 V2000
   14.0136   -7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637  -10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887   -7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4261   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2511   -9.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2511  -10.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136   -8.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4261   -9.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4261  -10.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887   -8.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136  -10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762   -9.3228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1887  -10.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9512   -9.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762  -10.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040643

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]([C@H](O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1

> <INCHI_KEY>
IHPDTPWNFBQHEB-ZIAGYGMSSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.2598

> <EXACT_MASS>
214.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.850432367361698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-1,2-diphenylethane-1,2-diol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.3598012939999995

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.530859354576034

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.081236811022443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5063964987553575

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
63.119200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-hydrobenzoin

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol

> <CAS>
52340-78-0

$$$$