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

Formula:C23H14N4O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 4-nitrobenzoate is not a drug-like molecule.

MolName	[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 4-nitrobenzoate
MolecularFormula	C23H14N4O8
Smiles	[O-][N+](c(cc1)ccc1C(Oc(cc1)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1[N+]([O-])=O)=O)=O
InChI	InChI=1S/C23H14N4O8/c28-21-19(22(29)25(24-21)16-4-2-1-3-5-16)13-15-12-18(27(33)34)10-11-20(15)35-23(30)14-6-8-17(9-7-14)26(31)32/h1-13H,(H,24,28)
InChIK	ANVNXYDKXGACRS-UHFFFAOYSA-N
TotalMolweight	474.384
Molweight	474.384
MonoisotopicMass	474.081166
CLogP	0.9309
CLogS	-5.28
H Acceptors	12
H Donors	1
TotalSurfaceArea	336.34
Relative PSA	0.37156
PolarSurfaceArea	167.35
Druglikeness	-1.1717
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.51429
Fragments	1
Non HAtoms	35
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	3
Symmetricatoms	4
AcidicOxygens	2
StereoCon

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

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