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

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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