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C13H9NO3S | Cheminformatics
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(E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one

Molecular Formula : C13H9NO3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one

MolecularFormula : C13H9NO3S

Smiles : [O-][N+](c1cccc(/C=C/C(c2cccs2)=O)c1)=O

InChI : InChI=1S/C13H9NO3S/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H

InChIK : YNTQJIBSFGNMIH-UHFFFAOYSA-N

TotalMolweight : 259.284

Molweight : 259.284

MonoisotopicMass : 259.030314

CLogP : 2.2488

CLogS : -4.31

H Acceptors : 4

TotalSurfaceArea : 196.88

Relative PSA : 0.32416

PolarSurfaceArea : 91.13

Druglikeness : -2.3455

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.61111

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

AcidicOxygens : 1

StereoCon :

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