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C10H7NO5 | Cheminformatics
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(E)-4-(3-nitrophenyl)-2-oxobut-3-enoic acid

Molecular Formula : C10H7NO5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-4-(3-nitrophenyl)-2-oxobut-3-enoic acid is a drug-like molecule.

MolName : (E)-4-(3-nitrophenyl)-2-oxobut-3-enoic acid

MolecularFormula : C10H7NO5

Smiles : [O-][N+](c1cc(/C=C/C(C(O)=O)=O)ccc1)=O

InChI : InChI=1S/C10H7NO5/c12-9(10(13)14)5-4-7-2-1-3-8(6-7)11(15)16/h1-6H,(H,13,14)

InChIK : ZFLQRNNAXIJMSS-UHFFFAOYSA-N

TotalMolweight : 221.168

Molweight : 221.168

MonoisotopicMass : 221.032424

CLogP : -0.0463

CLogS : -2.381

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 165.28

Relative PSA : 0.4211

PolarSurfaceArea : 100.19

Druglikeness : -11.772

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.625

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

AcidicOxygens : 2

StereoCon :

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