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C26H18N3O4FS | Cheminformatics
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(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

Molecular Formula : C26H18N3O4FS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is a drug-like molecule.

MolName : (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

MolecularFormula : C26H18N3O4FS

Smiles : N#C/C(/S(c(cc1)ccc1F)(=O)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2

InChI : InChI=1S/C26H18FN3O4S/c27-20-7-9-22(10-8-20)35(31,32)23(16-28)14-19-17-30(21-4-2-1-3-5-21)29-26(19)18-6-11-24-25(15-18)34-13-12-33-24/h1-11,14-15,17H,12-13H2

InChIK : MHVCOTHOPQIDNH-UHFFFAOYSA-N

TotalMolweight : 487.51

Molweight : 487.51

MonoisotopicMass : 487.100205

CLogP : 3.4081

CLogS : -6.252

H Acceptors : 7

TotalSurfaceArea : 355.87

Relative PSA : 0.22475

PolarSurfaceArea : 102.59

Druglikeness : -10.066

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.45714

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 5

Symmetricatoms : 5

Aromatic Nitrogens : 2

StereoCon :

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1 - (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
2 - (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
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