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C17H21N2O2S2 | Cheminformatics

1-[(E)-3-phenylprop-2-enyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium

Molecular Formula : C17H21N2O2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 1-[(E)-3-phenylprop-2-enyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium

MolecularFormula : C17H21N2O2S2

Smiles : O=S(c1cccs1)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O

InChI : InChI=1S/C17H20N2O2S2/c20-23(21,17-9-5-15-22-17)19-13-11-18(12-14-19)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2/p+1

InChIK : FQEAUZGLCDVOOY-UHFFFAOYSA-O

TotalMolweight : 349.498

Molweight : 349.498

MonoisotopicMass : 349.104443

CLogP : 0.8705

CLogS : -2.081

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 273.98

Relative PSA : 0.25579

PolarSurfaceArea : 78.44

Druglikeness : 1.1619

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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