Mrv0541 02241220112D          

 12 12  0  0  0  0            999 V2000
    4.9160   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010873

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(CC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

> <INCHI_KEY>
WFWKNGZODAOLEO-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.840105685261037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)propan-2-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7829483623333338

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.819243927183674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823488950061353

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.3799

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxyphenyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010873

> <GENERIC_NAME>
1-(4-Methoxyphenyl)-2-propanone

$$$$