Mrv1652304272018192D
10 10 0 0 0 0 999 V2000
0.4125 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1435 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
-0.8250 1.4290 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
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005430
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=CN=C(CC)C=N1
> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
> <INCHI_KEY>
WAVOLMBVDCRBGR-UHFFFAOYSA-N
> <FORMULA>
C8H12N2
> <MOLECULAR_WEIGHT>
136.1943
> <EXACT_MASS>
136.100048394
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.80689874001446
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,5-diethylpyrazine
> <ALOGPS_LOGP>
1.61
> <JCHEM_LOGP>
1.201712994
> <ALOGPS_LOGS>
-0.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.3664714462939422
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
40.181
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.49e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,5-diethylpyrazine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005430
> <GENERIC_NAME>
2,5-Diethylpyrazine
$$$$