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C20H11N3O5Cl2 | Cheminformatics
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(4E)-1-(3,4-dichlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione

Molecular Formula : C20H11N3O5Cl2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : low |
(4E)-1-(3,4-dichlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is a drug-like molecule.

MolName : (4E)-1-(3,4-dichlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione

MolecularFormula : C20H11N3O5Cl2

Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=C(\C(NN2c(cc3)cc(Cl)c3Cl)=O)/C2=O)o1)=O

InChI : InChI=1S/C20H11Cl2N3O5/c21-16-7-5-13(9-17(16)22)24-20(27)15(19(26)23-24)10-14-6-8-18(30-14)11-1-3-12(4-2-11)25(28)29/h1-10H,(H,23,26)

InChIK : DIKMDTLPBSFFAD-UHFFFAOYSA-N

TotalMolweight : 444.229

Molweight : 444.229

MonoisotopicMass : 443.007576

CLogP : 2.5729

CLogS : -6.282

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 305.45

Relative PSA : 0.28031

PolarSurfaceArea : 108.37

Druglikeness : -0.093614

Mutagenic : high

Tumorigenic : high

Reproductive Effective : low

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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1 - (4E)-1-(3,4-dichlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
2 - (4E)-1-(3,4-dichlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
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