Mrv0541 09211104312D          

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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0637

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <INCHI_KEY>
InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.393999867806546

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16O2

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

> <JCHEM_LOGP>
4.044975416000001

> <JCHEM_MASS>
228.2863

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A

$$$$