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C17H20N4O3BrS2 | Cheminformatics

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide

Molecular Formula : C17H20N4O3BrS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide

MolecularFormula : C17H20N4O3BrS2

Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1cccs1

InChI : InChI=1S/C17H19BrN4O3S2/c18-14-3-5-16(6-4-14)27(24,25)22-9-7-21(8-10-22)13-17(23)20-19-12-15-2-1-11-26-15/h1-6,11-12H,7-10,13H2,(H,20,23)/p+1

InChIK : XKGSGAYAKRLQFS-UHFFFAOYSA-O

TotalMolweight : 472.407

Molweight : 472.407

MonoisotopicMass : 471.016017

CLogP : 0.4808

CLogS : -3.035

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 320.08

Relative PSA : 0.33145

PolarSurfaceArea : 119.9

Druglikeness : 5.6932

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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