Mrv1572004191603342D          

  9  9  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
    0.9803   -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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    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
   -1.0558    1.6913    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012537

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c1-3-4(5(6)8)9-2-7-3/h2H,1H3,(H2,6,8)

> <INCHI_KEY>
HBKBZJZRIWAICY-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.115

> <EXACT_MASS>
126.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.715190150647304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,3-oxazole-5-carboximidic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.6000814656243751

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969948549350986

> <JCHEM_PKA_STRONGEST_BASIC>
3.3102455875766497

> <JCHEM_POLAR_SURFACE_AREA>
70.11

> <JCHEM_REFRACTIVITY>
41.251400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1,3-oxazole-5-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chromate(1-), bis[2-(3-chlorophenyl)-2,4-dihydro-4-[2-[2-(hydroxy-.kappa.O)-5-(methylsulfonyl)phenyl]diazenyl-.kappa.N1]-5-methyl-3H-pyrazol-3-onato(2-)-.kappa.O3]-, sodium (1:1)

> <CAS>
51147-75-2

> <SYNONYMS>
4-methyloxazole-5-carboxamide

$$$$