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C21H24N4O3BrS | Cheminformatics

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide

Molecular Formula : C21H24N4O3BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide

MolecularFormula : C21H24N4O3BrS

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

InChI : InChI=1S/C21H23BrN4O3S/c22-19-8-10-20(11-9-19)30(28,29)26-15-13-25(14-16-26)17-21(27)24-23-12-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,24,27)/p+1

InChIK : DLNARVPTYNNVPS-UHFFFAOYSA-O

TotalMolweight : 492.417

Molweight : 492.417

MonoisotopicMass : 491.075247

CLogP : 0.6325

CLogS : -3.317

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 350.64

Relative PSA : 0.2445

PolarSurfaceArea : 91.66

Druglikeness : 3.2329

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.7

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

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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