Mrv0541 05041407402D          

  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
   -0.0997    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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM065148

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NOC(N)=C1

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

> <INCHI_KEY>
FNXYWHTZDAVRTB-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.1032

> <EXACT_MASS>
98.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.667103085755775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1,2-oxazol-5-amine

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.2704735606666666

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.04736305179524

> <JCHEM_PKA_STRONGEST_BASIC>
2.9010931318278703

> <JCHEM_POLAR_SURFACE_AREA>
52.05

> <JCHEM_REFRACTIVITY>
26.0452

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1,2-oxazol-5-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Amino-3-methylisoxazole

> <CAS>
14678-02-5

> <SYNONYMS>
'14678-02-5; (3-methylisoxazol-5-yl)amine; 107906; 14678-32-5; 1H-imidazole, 2-ethyl-5-methyl-; 2758942; 3-Methyl-1,2-oxazol-5-amine; 3-Methyl-5-amino isoxazole; 3-methyl-5-amino-isoxazole; 3-Methyl-5-aminoisoxazole; 3-Methyl-5-isoxazolamine; 3-Methyl-5-isoxazolylamine; 3-Methyl-isoxazol-5-ylamine; 3-Methylisoxazol-5-amine; 3-Methylisoxazol-5-amine, 3-Methyl-1,2-oxazol-5-amine; 3-methylisoxazol-5-ylamine; 3-methylisoxazole-5-amine; 3-methylisoxazole-5-ylamine; 4-Bromo-5-chloro-2-methylaniline; 5-Amino-3-methylisoxazole; 5-AMINO-3-METHYLISOXAZOLE,98%; 5-Isoxazolamine, 3-methyl-; BR-33327; EINECS 238-719-9; InChI=1/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H; MIO; SBB006539; SS-7665; UNII-0G66R1H4RW; UNII:0G66R1H4RW; [14678-02-5]

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