Mrv1652304272018212D
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
-0.4125 2.1434 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
-1.6500 1.4290 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 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016056
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)C1=CC=CC(C)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
> <INCHI_KEY>
FPQMUQPPAYCAME-UHFFFAOYSA-N
> <FORMULA>
C8H9NO
> <MOLECULAR_WEIGHT>
135.1632
> <EXACT_MASS>
135.068413915
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.617444713489618
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(6-methylpyridin-2-yl)ethan-1-one
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
0.8304414023333333
> <ALOGPS_LOGS>
-0.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.036111631021349
> <JCHEM_PKA_STRONGEST_BASIC>
3.475385258754292
> <JCHEM_POLAR_SURFACE_AREA>
29.96
> <JCHEM_REFRACTIVITY>
38.5234
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.04e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(6-methylpyridin-2-yl)ethanone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB016056
> <GENERIC_NAME>
2-Acetyl-6-methylpyridine
$$$$