Mrv1652304272018232D          

  9  9  0  0  0  0            999 V2000
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011132

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3

> <INCHI_KEY>
WEGYGNROSJDEIW-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.38818818156957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyridin-3-yl)ethan-1-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3132209076666669

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.553818576873606

> <JCHEM_PKA_STRONGEST_BASIC>
3.822378444855342

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
34.303900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetylpyridine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011132

> <GENERIC_NAME>
3-Acetylpyridine

$$$$