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C20H23N2OS | Cheminformatics

(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one

Molecular Formula : C20H23N2OS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one

MolecularFormula : C20H23N2OS

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

InChI : InChI=1S/C20H22N2OS/c23-20(11-10-19-9-5-17-24-19)22-15-13-21(14-16-22)12-4-8-18-6-2-1-3-7-18/h1-11,17H,12-16H2/p+1

InChIK : UGGYTTRVSNBPIG-UHFFFAOYSA-O

TotalMolweight : 339.482

Molweight : 339.482

MonoisotopicMass : 339.153108

CLogP : 1.7087

CLogS : -3.048

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 289.65

Relative PSA : 0.1883

PolarSurfaceArea : 52.99

Druglikeness : 3.4433

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.70833

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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