Mrv0541 05061312302D
10 10 0 0 0 0 999 V2000
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
8 7 2 0 0 0 0
9 5 2 0 0 0 0
9 7 1 0 0 0 0
10 6 2 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021160
> <DATABASE_NAME>
foodb
> <SMILES>
CCCC1=C(C)N=CC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
> <INCHI_KEY>
XAWKNALRUSOTOY-UHFFFAOYSA-N
> <FORMULA>
C8H12N2
> <MOLECULAR_WEIGHT>
136.1943
> <EXACT_MASS>
136.100048394
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
15.716535413726229
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl-3-propylpyrazine
> <ALOGPS_LOGP>
1.64
> <JCHEM_LOGP>
0.9457458119999996
> <ALOGPS_LOGS>
-0.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.4981614195873765
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
40.1551
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.92e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyrazine, 2-methyl-3-propyl-
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB021160
> <GENERIC_NAME>
2-Methyl-3-propylpyrazine
$$$$