Mrv2104 03082310042D          

 10 10  0  0  0  0            999 V2000
   -2.5618    2.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002520

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC1=C(C)N=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3

> <INCHI_KEY>
JZBCTZLGKSYRSF-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.198

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.219987864572783e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.876878569726927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-3,5-dimethylpyrazine

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.6325473160000005

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0188851388263607

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.145599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-3,5-dimethylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$