Mrv0541 05061304512D          

 12 12  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023397

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(N=C(C)C=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O/c1-6(2)8-9(12-4)10-5-7(3)11-8/h5-6H,1-4H3

> <INCHI_KEY>
NCKFIUKGRGDXBF-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O

> <MOLECULAR_WEIGHT>
166.2203

> <EXACT_MASS>
166.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.622237381961284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-methyl-3-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.4809496896666663

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4492863033710086

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
46.905300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-2-methoxy-5-methylpyrazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Isopropyl-2-methoxy-5-methylpyrazine

> <CAS>
32021-41-3

$$$$