Mrv0541 05061306292D          

 11 11  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006470

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)COC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c1-7(2)6-11-8-5-9-3-4-10-8/h3-5,7H,6H2,1-2H3

> <INCHI_KEY>
QTGLHXAZBOTUIJ-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O

> <MOLECULAR_WEIGHT>
152.1937

> <EXACT_MASS>
152.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.60170885044207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylpropoxy)pyrazine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.2189904023333336

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3088370726720474

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
42.2651

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpropoxy)pyrazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHOXY-(3 OR 5 OR 6)-ISOPROPYLPYRAZINE

> <CAS>
93905-03-4

$$$$