Mrv1652304272018222D          

 10 10  0  0  0  0            999 V2000
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    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    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005452

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-6-3-8(7(2)10)5-9-4-6/h3-5H,1-2H3

> <INCHI_KEY>
DIASEPULVQSMAS-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.166

> <EXACT_MASS>
135.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.523825841380381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-methylpyridin-3-yl)ethan-1-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.826642297

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.587215805589974

> <JCHEM_PKA_STRONGEST_BASIC>
4.31037820844493

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
39.3451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-methylpyridin-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005452

> <GENERIC_NAME>
3-Acetyl-5-methyl-pyridine

$$$$