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C18H21N2OS | Cheminformatics

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one

Molecular Formula : C18H21N2OS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one

MolecularFormula : C18H21N2OS

Smiles : O=C(/C=C/c1cccs1)N1CC[NH+](Cc2ccccc2)CC1

InChI : InChI=1S/C18H20N2OS/c21-18(9-8-17-7-4-14-22-17)20-12-10-19(11-13-20)15-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2/p+1

InChIK : AYNMDXJIOCRLQJ-UHFFFAOYSA-O

TotalMolweight : 313.444

Molweight : 313.444

MonoisotopicMass : 313.137458

CLogP : 0.9475

CLogS : -2.531

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 263.15

Relative PSA : 0.20726

PolarSurfaceArea : 52.99

Druglikeness : 3.4433

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

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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