Mrv1572004221606462D          

 22 24  0  0  0  0            999 V2000
    0.1105    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020508

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3

> <INCHI_KEY>
VOWWYDCFAISREI-UHFFFAOYSA-N

> <FORMULA>
C20H18O2

> <MOLECULAR_WEIGHT>
290.362

> <EXACT_MASS>
290.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25990722358994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.178779388666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.27070032073528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66070931456946

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4727889731426815

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.75379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-(1-Phenylethylidene)bisphenol

> <CAS>
1571-75-1

> <SYNONYMS>
4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol

> <TYPES>
Phenolic Antioxidant

$$$$