Mrv1572004221606512D          

 15 16  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020588

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3

> <INCHI_KEY>
QCZZSANNLWPGEA-UHFFFAOYSA-N

> <FORMULA>
C14H12O

> <MOLECULAR_WEIGHT>
196.249

> <EXACT_MASS>
196.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.427809436442676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[1,1'-biphenyl]-4-yl}ethan-1-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.1781186966666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.09222809953784

> <JCHEM_PKA_STRONGEST_BASIC>
-7.389032533019975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.597000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1,1'-biphenyl]-4-yl}ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
4'-Acetylbiphenyl

> <CAS>
92-91-1

> <SYNONYMS>
1-{[1,1'-biphenyl]-4-yl}ethan-1-one

$$$$