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MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide

MolecularFormula : C19H20N5O5BrClS

Smiles : [O-][N+](c(cc1)cc(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)c1Cl)=O

InChI : InChI=1S/C19H19BrClN5O5S/c20-15-1-4-17(5-2-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-11-16(26(28)29)3-6-18(14)21/h1-6,11-12H,7-10,13H2,(H,23,27)/p+1

InChIK : KUYSIZZENKPQNY-UHFFFAOYSA-O

TotalMolweight : 545.821

Molweight : 545.821

MonoisotopicMass : 544.005703

CLogP : 1.6134

CLogS : -4.221

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 363.23

Relative PSA : 0.31977

PolarSurfaceArea : 137.48

Druglikeness : -1.9987

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :