Mrv0541 02241218072D          

 13 13  0  0  0  0            999 V2000
   -1.5911   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -6.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011682

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
PCBSXBYCASFXTM-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.120293867467073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methoxyphenyl)butan-2-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.2275170273333336

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.59154387615452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823155359840268

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.9809

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methoxyphenyl)butan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011682

> <GENERIC_NAME>
4-(4-Methoxyphenyl)-2-butanone

$$$$