Mrv1652305072017132D          

 10 10  0  0  0  0            999 V2000
   -1.9975   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006484

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3

> <INCHI_KEY>
YXWWHNCQZBVZPV-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.178

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.039300622822541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.0443147240000004

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.203515562862865

> <JCHEM_PKA_STRONGEST_BASIC>
-7.39569069765945

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanone, 1-(2-methylphenyl)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYLACETOPHENONE

> <CAS>
577-16-2

$$$$