Mrv0541 02241217452D          

 12 12  0  0  0  0            999 V2000
    0.0402   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    1.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026551

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-

> <INCHI_KEY>
BQJFBHBDOAIIGS-HJWRWDBZSA-N

> <FORMULA>
C11H12O

> <MOLECULAR_WEIGHT>
160.2124

> <EXACT_MASS>
160.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.916159036119495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-methyl-4-phenylbut-3-en-2-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.861262272

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.555523475183698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7323595581000895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.9681

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-methyl-4-phenylbut-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-3-Methyl-4-phenyl-3-buten-2-one

> <CAS>
42968-14-9

$$$$