5-nitro-2-[4-[(E)-3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione

Formula:C31H16N4O9 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-nitro-2-[4-[(E)-3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione is not a drug-like molecule.

MolName	5-nitro-2-[4-[(E)-3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
MolecularFormula	C31H16N4O9
Smiles	[O-][N+](c(cc1)cc(C(N2c3ccc(/C=C/C(c(cc4)ccc4N(C(c(cc4)c5cc4[N+]([O-])=O)=O)C5=O)=O)cc3)=O)c1C2=O)=O
InChI	InChI=1S/C31H16N4O9/c36-27(18-4-8-20(9-5-18)33-29(38)24-13-11-22(35(43)44)16-26(24)31(33)40)14-3-17-1-6-19(7-2-17)32-28(37)23-12-10-21(34(41)42)15-25(23)30(32)39/h1-16H
InChIK	CDSYBGVSJCZUNS-UHFFFAOYSA-N
TotalMolweight	588.487
Molweight	588.487
MonoisotopicMass	588.091731
CLogP	3.119
CLogS	-8.468
H Acceptors	13
TotalSurfaceArea	408.73
Relative PSA	0.32574
PolarSurfaceArea	183.47
Druglikeness	-2.5601
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56818
Fragments	1
Non HAtoms	44
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	7
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	2
Symmetricatoms	4
Amides	2
AcidicOxygens	2
StereoCon

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1 - 5-nitro-2-[4-[(E)-3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione | 2 - 5-nitro-2-[4-[(E)-3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione

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