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C19H22N4O3BrS | Cheminformatics

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

Molecular Formula : C19H22N4O3BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C19H22N4O3BrS

Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1ccccc1

InChI : InChI=1S/C19H21BrN4O3S/c20-17-6-8-18(9-7-17)28(26,27)24-12-10-23(11-13-24)15-19(25)22-21-14-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,25)/p+1

InChIK : WPOGQODPQUJAID-UHFFFAOYSA-O

TotalMolweight : 466.379

Molweight : 466.379

MonoisotopicMass : 465.059597

CLogP : 0.6142

CLogS : -3.025

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 324.14

Relative PSA : 0.26448

PolarSurfaceArea : 91.66

Druglikeness : 4.235

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.67857

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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