(E)-4-oxo-4-[[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]amino]but-2-enoic acid

Formula:C14H11N2O6Cl3 Mutagenic:high Tumorigenic:low Reproductive Effective:high (E)-4-oxo-4-[[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]amino]but-2-enoic acid is a drug-like molecule.

MolName	(E)-4-oxo-4-[[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]amino]but-2-enoic acid
MolecularFormula	C14H11N2O6Cl3
Smiles	[O-][N+](c(cc1)ccc1C(CC(C(Cl)(Cl)Cl)NC(/C=C/C(O)=O)=O)=O)=O
InChI	InChI=1S/C14H11Cl3N2O6/c15-14(16,17)11(18-12(21)5-6-13(22)23)7-10(20)8-1-3-9(4-2-8)19(24)25/h1-6,11H,7H2,(H,18,21)(H,22,23)/t11-/m0/s1
InChIK	PUFQGBVNVQTBBB-NSHDSACASA-N
TotalMolweight	409.608
Molweight	409.608
MonoisotopicMass	407.968269
CLogP	1.3314
CLogS	-4.163
H Acceptors	8
H Donors	2
TotalSurfaceArea	277.42
Relative PSA	0.3392
PolarSurfaceArea	129.29
Druglikeness	-2.6156
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	8
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	5
Symmetricatoms	4
Amides	1
AcidicOxygens	2
StereoCon	racemate

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1 - (E)-4-oxo-4-[[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]amino]but-2-enoic acid | 2 - (E)-4-oxo-4-[[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]amino]but-2-enoic acid

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