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MolName : 2-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]benzoate

MolecularFormula : C20H21N4O5BrS

Smiles : [O-]C(c1c(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)cccc1)=O

InChI : InChI=1S/C20H21BrN4O5S/c21-16-5-7-17(8-6-16)31(29,30)25-11-9-24(10-12-25)14-19(26)23-22-13-15-3-1-2-4-18(15)20(27)28/h1-8,13H,9-12,14H2,(H,23,26)(H,27,28)

InChIK : LGGFJQMQATZRHU-UHFFFAOYSA-N

TotalMolweight : 509.38

Molweight : 509.38

MonoisotopicMass : 508.041602

CLogP : -0.6619

CLogS : -3.038

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 349.42

Relative PSA : 0.32354

PolarSurfaceArea : 131.79

Druglikeness : 3.033

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 11

Electronegative Atoms : 11

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 :