[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] furan-2-carboxylate

Formula:C21H13N3O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] furan-2-carboxylate is a drug-like molecule.

MolName	[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] furan-2-carboxylate
MolecularFormula	C21H13N3O7
Smiles	[O-][N+](c(cc1)cc(/C=C(/C(NN2c3ccccc3)=O)\C2=O)c1OC(c1ccco1)=O)=O
InChI	InChI=1S/C21H13N3O7/c25-19-16(20(26)23(22-19)14-5-2-1-3-6-14)12-13-11-15(24(28)29)8-9-17(13)31-21(27)18-7-4-10-30-18/h1-12H,(H,22,25)
InChIK	HFPQJRJRFUIKKF-UHFFFAOYSA-N
TotalMolweight	419.348
Molweight	419.348
MonoisotopicMass	419.075352
CLogP	1.0412
CLogS	-4.502
H Acceptors	10
H Donors	1
TotalSurfaceArea	302.36
Relative PSA	0.35937
PolarSurfaceArea	134.67
Druglikeness	-1.305
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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1 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] furan-2-carboxylate | 2 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] furan-2-carboxylate

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