Mrv0541 05061309412D
13 14 0 0 0 0 999 V2000
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
7 1 1 0 0 0 0
8 2 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 4 2 0 0 0 0
10 7 1 0 0 0 0
11 3 2 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
12 10 1 0 0 0 0
13 7 2 0 0 0 0
M END
> <DATABASE_ID>
FDB016315
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)C1=CC2=CC=NC=C2C=N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3
> <INCHI_KEY>
VBBXXOOMKKQNNS-UHFFFAOYSA-N
> <FORMULA>
C10H8N2O
> <MOLECULAR_WEIGHT>
172.1833
> <EXACT_MASS>
172.063662888
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
17.609013058762436
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2,7-naphthyridin-3-yl)ethan-1-one
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
0.47087556300000005
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.907295555759262
> <JCHEM_PKA_STRONGEST_BASIC>
4.3766330605387544
> <JCHEM_POLAR_SURFACE_AREA>
42.85
> <JCHEM_REFRACTIVITY>
48.2252
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2,7-naphthyridin-3-yl)ethanone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016315
> <GENERIC_NAME>
3-Acetyl-2,7-naphthyridine
$$$$