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C22H24N3O2S | Cheminformatics

8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylquinoline

Molecular Formula : C22H24N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylquinoline

MolecularFormula : C22H24N3O2S

Smiles : O=S(c1cccc2cccnc12)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O

InChI : InChI=1S/C22H23N3O2S/c26-28(27,21-12-4-10-20-11-5-13-23-22(20)21)25-17-15-24(16-18-25)14-6-9-19-7-2-1-3-8-19/h1-13H,14-18H2/p+1

InChIK : PYIILMHMOYVOEO-UHFFFAOYSA-O

TotalMolweight : 394.518

Molweight : 394.518

MonoisotopicMass : 394.158922

CLogP : 1.1974

CLogS : -2.87

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 311.4

Relative PSA : 0.19489

PolarSurfaceArea : 63.09

Druglikeness : 0.71934

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.60714

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

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