Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0905

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)

> <INCHI_KEY>
WXNZYYXXILQTKX-UHFFFAOYSA-N

> <FORMULA>
C12H13NO4

> <MOLECULAR_WEIGHT>
235.2359

> <EXACT_MASS>
235.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.412605519647204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.1102367626897305

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371415678353089

> <JCHEM_PKA_STRONGEST_BASIC>
1.7143258473941785

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
60.799600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0905

> <NAME>
3-Oxo-carbofuran

> <CAS>
16709-30-1

> <SYNONYMS>
2,2-Dimethyl-7-[[(methylamino)carbonyl]oxy]-3(2H)-benzofuranone, 9CI; 3-Ketocarbofuran; 3-oxo-Carbofuran; 3-Oxocarbofuran; Carbofuran 3-keto; Carbofuran-3-keto

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$