Mrv1652304272018242D          

 11 11  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
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    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
   -0.4125    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    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  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005480

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-6-4-10-5-9(7(6)2)8(3)11/h4-5H,1-3H3

> <INCHI_KEY>
QGHINDWOCKVTPK-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.193

> <EXACT_MASS>
149.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.367379510152375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,5-dimethylpyridin-3-yl)ethan-1-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.3400636863333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.69436971355901

> <JCHEM_PKA_STRONGEST_BASIC>
5.240552452206598

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
44.386300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,5-dimethylpyridin-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005480

> <GENERIC_NAME>
3-acetyl-4,5-dimethyl-pyridine

$$$$