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C14H11N2O6Cl3 | Cheminformatics
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(E)-4-oxo-4-[[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]amino]but-2-enoic acid

Molecular 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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