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C21H22N4O4S | Cheminformatics

4-[(E)-2-phenylethenyl]sulfonyl-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine

Molecular Formula : C21H22N4O4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[(E)-2-phenylethenyl]sulfonyl-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine

MolecularFormula : C21H22N4O4S

Smiles : O=S(/C=C/c1ccccc1)(N1CC(COc(cc2)ccc2-n2ncnc2)OCC1)=O

InChI : InChI=1S/C21H22N4O4S/c26-30(27,13-10-18-4-2-1-3-5-18)24-11-12-28-21(14-24)15-29-20-8-6-19(7-9-20)25-17-22-16-23-25/h1-10,13,16-17,21H,11-12,14-15H2/t21-/m1/s1

InChIK : NZHKKSRXDAYNCG-OAQYLSRUSA-N

TotalMolweight : 426.496

Molweight : 426.496

MonoisotopicMass : 426.136176

CLogP : 1.6168

CLogS : -3.692

H Acceptors : 8

TotalSurfaceArea : 318.92

Relative PSA : 0.25379

PolarSurfaceArea : 94.93

Druglikeness : 5.3255

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 8

Symmetricatoms : 5

Amides : 1

Aromatic Nitrogens : 3

StereoCon : racemate

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