Mrv0541 09061400452D          

 10 10  0  0  0  0            999 V2000
   -0.4790   -2.2438    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
    1.2352    0.6294    0.0000 C   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
    0.1553   -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
   -0.3297   -0.8227    0.0000 N   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
    0.5678    1.9393    0.0000 O   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  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  4  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3753

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)=NC1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO3/c1-4(8)7-5-2-3-6(9)10-5/h2-3,5H,1H3,(H,7,8)

> <INCHI_KEY>
HUSDLVGPEKVWAL-UHFFFAOYSA-N

> <FORMULA>
C6H7NO3

> <MOLECULAR_WEIGHT>
141.1247

> <EXACT_MASS>
141.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.990713637260011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-oxo-2,5-dihydrofuran-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.7039605803333333

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.51663987921918

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.564901124556345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8366488483879436

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
33.900299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-oxo-2H-furan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3753

> <NAME>
Butenolide

> <CAS>
16275-44-8

> <SYNONYMS>
4-acetamido-4-Hydroxy-2-butenoic acid gamma-lactone; 4-Acetamido-4-hydroxy-2-butenoic acid-.gamma.-lactone; 4-Acetamido-4-hydroxy-2-butenoic acid-gamma-lactone; 5-acetamido-2(5)-Furanone; Acetamide, N-(2,5-dihydro-5-oxo-2-furanyl)-, (from Fusarium nivale); Acetamide, N-(2,5-dihydro-5-oxo-2-furyl)- (8CI); Acetamido-4-hydroxy-2-butenoic acid-Y-lactone

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

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