Mrv1652306031608022D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  3  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044305

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(OC=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O/c1-4-5(2-6)8-3-7-4/h3H,1H3

> <INCHI_KEY>
JZSLPQXOLZCAME-UHFFFAOYSA-N

> <FORMULA>
C5H4N2O

> <MOLECULAR_WEIGHT>
108.1

> <EXACT_MASS>
108.032362757

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.036191098127993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,3-oxazole-5-carbonitrile

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.17739531833333338

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.49351669951875

> <JCHEM_POLAR_SURFACE_AREA>
49.82

> <JCHEM_REFRACTIVITY>
26.958

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1,3-oxazole-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-methyloxazole-5-carbonitrile

> <CAS>
1003-52-7

$$$$