Mrv0541 05041407192D          

  7  7  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
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016465

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=N)NO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)

> <INCHI_KEY>
FKPXGNGUVSHWQQ-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.1032

> <EXACT_MASS>
98.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.622239791278165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2,3-dihydro-1,2-oxazol-3-imine

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.022516619000000078

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.696068866744076

> <JCHEM_PKA_STRONGEST_BASIC>
5.854570081283853

> <JCHEM_POLAR_SURFACE_AREA>
45.11

> <JCHEM_REFRACTIVITY>
47.98290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2H-1,2-oxazol-3-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Methyl-3-isoxazolamine

> <CAS>
1072-67-9

> <SYNONYMS>
3-Isoxazolamine (Int.3)

$$$$