Mrv0541 05061306582D
10 11 0 0 0 0 999 V2000
3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
7 1 1 0 0 0 0
7 5 2 0 0 0 0
8 3 2 0 0 0 0
8 6 1 0 0 0 0
9 5 1 0 0 0 0
9 6 2 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011182
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CN=CC2=CC=CN12
> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-7-5-9-6-8-3-2-4-10(7)8/h2-6H,1H3
> <INCHI_KEY>
GCXGRZISVBCADH-UHFFFAOYSA-N
> <FORMULA>
C8H8N2
> <MOLECULAR_WEIGHT>
132.1625
> <EXACT_MASS>
132.068748266
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
14.140982480732285
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methylpyrrolo[1,2-a]pyrazine
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
0.5916486923333335
> <ALOGPS_LOGS>
-0.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.49877726914816944
> <JCHEM_POLAR_SURFACE_AREA>
17.3
> <JCHEM_REFRACTIVITY>
41.1335
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.02e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methylpyrrolo[1,2-a]pyrazine
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011182
> <GENERIC_NAME>
4-Methylpyrrolo[1,2-a]pyrazine
$$$$