Mrv1652304272018262D
10 11 0 0 0 0 999 V2000
0.8250 0.0000 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
0.4125 -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
-2.0625 -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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005500
> <DATABASE_NAME>
CDB
> <SMILES>
C1=CC2=CC=CN=C2N=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H
> <INCHI_KEY>
FLBAYUMRQUHISI-UHFFFAOYSA-N
> <FORMULA>
C8H6N2
> <MOLECULAR_WEIGHT>
130.15
> <EXACT_MASS>
130.053098201
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
13.300514293032629
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,8-naphthyridine
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
1.238232598666667
> <ALOGPS_LOGS>
-1.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
0.9169774685641662
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
39.395199999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,8-naphthyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005500
> <GENERIC_NAME>
1,8-Naphthyridine
$$$$