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C14H10NO4FS | Cheminformatics
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4-[(E)-2-(3-nitrophenyl)ethenyl]benzenesulfonyl fluoride

Molecular Formula : C14H10NO4FS | Mutagenic : low | Tumorigenic : none | Reproductive Effective : none |
4-[(E)-2-(3-nitrophenyl)ethenyl]benzenesulfonyl fluoride is a drug-like molecule.

MolName : 4-[(E)-2-(3-nitrophenyl)ethenyl]benzenesulfonyl fluoride

MolecularFormula : C14H10NO4FS

Smiles : [O-][N+](c1cccc(/C=C/c(cc2)ccc2S(F)(=O)=O)c1)=O

InChI : InChI=1S/C14H10FNO4S/c15-21(19,20)14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)16(17)18/h1-10H

InChIK : XSQBFZPBRJHBIV-UHFFFAOYSA-N

TotalMolweight : 307.3

Molweight : 307.3

MonoisotopicMass : 307.031457

CLogP : 3.0227

CLogS : -2.627

H Acceptors : 5

TotalSurfaceArea : 218.12

Relative PSA : 0.27049

PolarSurfaceArea : 88.34

Druglikeness : -10.061

Mutagenic : low

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : acyl-halogenide type; aromatic nitro

Shape Index : 0.61905

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 3

AcidicOxygens : 1

StereoCon :

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