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C19H21N2O3S | Cheminformatics

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one

Molecular Formula : C19H21N2O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one

MolecularFormula : C19H21N2O3S

Smiles : O=C(/C=C/c1cccs1)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C19H20N2O3S/c22-19(6-4-16-2-1-11-25-16)21-9-7-20(8-10-21)13-15-3-5-17-18(12-15)24-14-23-17/h1-6,11-12H,7-10,13-14H2/p+1

InChIK : FMQLLRSHQXXMAZ-UHFFFAOYSA-O

TotalMolweight : 357.453

Molweight : 357.453

MonoisotopicMass : 357.127288

CLogP : 1.0589

CLogS : -3.242

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 283.41

Relative PSA : 0.26301

PolarSurfaceArea : 71.45

Druglikeness : 3.3851

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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