Mrv1572004251606002D          

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M  END
> <DATABASE_ID>
CHEM009333

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3

> <INCHI_KEY>
WXYSZTISEJBRHW-UHFFFAOYSA-N

> <FORMULA>
C29H28O3

> <MOLECULAR_WEIGHT>
424.54

> <EXACT_MASS>
424.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.21705765868476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl}propan-2-yl)phenol

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.554074310333334

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.004082118655303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.52083388151652

> <JCHEM_PKA_STRONGEST_BASIC>
-5.460206974130252

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
140.99000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl}propan-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis-

> <CAS>
110726-28-8

$$$$