Mrv0541 02241216242D          

 13 13  0  0  0  0            999 V2000
    1.4292   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.2063    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
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000477

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

> <INCHI_KEY>
IQZLUWLMQNGTIW-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.9685132183659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.215550803333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.145527270211826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601477103979772

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
49.38720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000477

> <GENERIC_NAME>
1-(3,4-Dimethoxyphenyl)ethanone

$$$$