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C16H11N2O5 | Cheminformatics
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(E)-4-[4-(4-nitrophenyl)anilino]-4-oxobut-2-enoate

Molecular Formula : C16H11N2O5 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-4-[4-(4-nitrophenyl)anilino]-4-oxobut-2-enoate is a drug-like molecule.

MolName : (E)-4-[4-(4-nitrophenyl)anilino]-4-oxobut-2-enoate

MolecularFormula : C16H11N2O5

Smiles : [O-]C(/C=C/C(Nc(cc1)ccc1-c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI : InChI=1S/C16H12N2O5/c19-15(9-10-16(20)21)17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18(22)23/h1-10H,(H,17,19)(H,20,21)/p-1

InChIK : URZIPQUZRRJBQQ-UHFFFAOYSA-M

TotalMolweight : 311.272

Molweight : 311.272

MonoisotopicMass : 311.066798

CLogP : -0.5948

CLogS : -4.291

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 237.68

Relative PSA : 0.34601

PolarSurfaceArea : 115.05

Druglikeness : -5.1955

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 2

StereoCon :

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