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

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

MolName	4-nitro-2-[3-[(E)-3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
MolecularFormula	C31H16N4O9
Smiles	[O-][N+](c1cccc(C(N2c3cccc(/C=C/C(c4cccc(N(C(c5cccc([N+]([O-])=O)c55)=O)C5=O)c4)=O)c3)=O)c1C2=O)=O
InChI	InChI=1S/C31H16N4O9/c36-25(18-6-2-8-20(16-18)33-29(38)22-10-4-12-24(35(43)44)27(22)31(33)40)14-13-17-5-1-7-19(15-17)32-28(37)21-9-3-11-23(34(41)42)26(21)30(32)39/h1-16H
InChIK	SGMLFFORTBUPQG-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	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.47727
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
Amides	2
AcidicOxygens	2
StereoCon

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

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