Mrv0541 02241215542D          

 12 12  0  0  0  0            999 V2000
    0.2791   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.7216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.2886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.3455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.5031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013475

> <DATABASE_NAME>
foodb

> <SMILES>
ClC(Cl)=C1C(=O)NC(=O)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5HCl4NO2/c6-2(7)1-3(11)10-4(12)5(1,8)9/h(H,10,11,12)

> <INCHI_KEY>
QURBORJOJALFAD-UHFFFAOYSA-N

> <FORMULA>
C5HCl4NO2

> <MOLECULAR_WEIGHT>
248.879

> <EXACT_MASS>
246.876139109

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.07432768517505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dichloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.8470272506666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.298015112610368

> <JCHEM_PKA_STRONGEST_BASIC>
-6.35759559214263

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
57.0147

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dichloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013475

> <GENERIC_NAME>
3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione

$$$$