(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

Formula:C25H22N4O7 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName	(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormula	C25H22N4O7
Smiles	[O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CCCn3cncc3)C2=O)cc1)=O
InChI	InChI=1S/C25H22N4O7/c30-23(17-4-7-19-20(14-17)36-13-12-35-19)21-22(16-2-5-18(6-3-16)29(33)34)28(25(32)24(21)31)10-1-9-27-11-8-26-15-27/h2-8,11,14-15,22,30H,1,9-10,12-13H2/t22-/m1/s1
InChIK	IEDSCRJIGBWRHA-JOCHJYFZSA-N
TotalMolweight	490.471
Molweight	490.471
MonoisotopicMass	490.148851
CLogP	0.918
CLogS	-2.475
H Acceptors	11
H Donors	1
TotalSurfaceArea	353.78
Relative PSA	0.31373
PolarSurfaceArea	139.71
Druglikeness	-9.9978
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.44444
Fragments	1
Non HAtoms	36
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	10
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon	racemate

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1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

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