6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

Formula:C23H21N2O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:low 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is not a drug-like molecule.

MolName	6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
MolecularFormula	C23H21N2O7Br
Smiles	[O-][N+](c1c(C(/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CCCCCC(O)=O)C2=O)cccc1)=O
InChI	InChI=1S/C23H21BrN2O7/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)26(32)33)25(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28)/t20-/m1/s1
InChIK	CPXJGBZKXHXXLG-HXUWFJFHSA-N
TotalMolweight	517.331
Molweight	517.331
MonoisotopicMass	516.053214
CLogP	2.6903
CLogS	-4.297
H Acceptors	9
H Donors	2
TotalSurfaceArea	342.29
Relative PSA	0.29008
PolarSurfaceArea	140.73
Druglikeness	-15.959
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.48485
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	9
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	racemate

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