Mrv0541 02241204092D          

 14 14  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0946

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=NOC(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-9(2,3)6-5-7(11-14-6)10-8(12)13-4/h5H,1-4H3,(H,10,11,12)

> <INCHI_KEY>
ZGUYPJJFHYFLBV-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O3

> <MOLECULAR_WEIGHT>
198.2191

> <EXACT_MASS>
198.100442324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87940438929799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.2543076433333336

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.404184375236277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1112307845626708

> <JCHEM_POLAR_SURFACE_AREA>
64.36

> <JCHEM_REFRACTIVITY>
52.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0946

> <NAME>
Carboxazole

> <CAS>
55808-13-4

> <SYNONYMS>
Methyl 5-tert-Butyl-1,2-oxazol-3-ylcarbamate; Methyl [5-(1,1-Dimethylethyl)-3-isoxazolyl]carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$