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C22H21N4O2S (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile | Chemryt

(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

Molecular Formula : C22H21N4O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

MolecularFormula : C22H21N4O2S

Smiles : N#C/C(/c1nc(cccc2)c2s1)=C\N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2/p+1

InChIK : BQPBTSDVGARJHD-UHFFFAOYSA-O

TotalMolweight : 405.501

Molweight : 405.501

MonoisotopicMass : 405.138521

CLogP : 0.5665

CLogS : -3.573

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 318.94

Relative PSA : 0.26974

PolarSurfaceArea : 91.06

Druglikeness : -1.4734

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.58621

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 9

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

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