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
$$$$