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C19H23N2O2S | Cheminformatics

1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium

Molecular Formula : C19H23N2O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium

MolecularFormula : C19H23N2O2S

Smiles : O=S(c1ccccc1)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O

InChI : InChI=1S/C19H22N2O2S/c22-24(23,19-11-5-2-6-12-19)21-16-14-20(15-17-21)13-7-10-18-8-3-1-4-9-18/h1-12H,13-17H2/p+1

InChIK : YLEXJEPWVDBYLA-UHFFFAOYSA-O

TotalMolweight : 343.47

Molweight : 343.47

MonoisotopicMass : 343.148023

CLogP : 0.8814

CLogS : -2.164

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 278.04

Relative PSA : 0.17882

PolarSurfaceArea : 50.2

Druglikeness : -6.4093

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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