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C20H25N2O2S 1-benzylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium | Chemryt

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

Molecular Formula : C20H25N2O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

MolecularFormula : C20H25N2O2S

Smiles : O=S(Cc1ccccc1)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O

InChI : InChI=1S/C20H24N2O2S/c23-25(24,18-20-10-5-2-6-11-20)22-16-14-21(15-17-22)13-7-12-19-8-3-1-4-9-19/h1-12H,13-18H2/p+1

InChIK : JBYMAWYUMKRDGK-UHFFFAOYSA-O

TotalMolweight : 357.496

Molweight : 357.496

MonoisotopicMass : 357.163673

CLogP : 1.1152

CLogS : -3.499

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 291.8

Relative PSA : 0.17039

PolarSurfaceArea : 50.2

Druglikeness : -5.3293

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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