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C23H24N4O3BrS | Cheminformatics

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

Molecular Formula : C23H24N4O3BrS | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

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

MolecularFormula : C23H24N4O3BrS

Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1cccc2ccccc12

InChI : InChI=1S/C23H23BrN4O3S/c24-20-8-10-21(11-9-20)32(30,31)28-14-12-27(13-15-28)17-23(29)26-25-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-11,16H,12-15,17H2,(H,26,29)/p+1

InChIK : BDHRMGLZGYCFFC-UHFFFAOYSA-O

TotalMolweight : 516.439

Molweight : 516.439

MonoisotopicMass : 515.075247

CLogP : 1.8086

CLogS : -4.631

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 358.74

Relative PSA : 0.23898

PolarSurfaceArea : 91.66

Druglikeness : 4.0202

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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