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C18H21N5O3BrS 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide | Chemryt

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

Molecular Formula : C18H21N5O3BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

MolecularFormula : C18H21N5O3BrS

Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1cnccc1

InChI : InChI=1S/C18H20BrN5O3S/c19-16-3-5-17(6-4-16)28(26,27)24-10-8-23(9-11-24)14-18(25)22-21-13-15-2-1-7-20-12-15/h1-7,12-13H,8-11,14H2,(H,22,25)/p+1

InChIK : AWIVMJRFHBCFRN-UHFFFAOYSA-O

TotalMolweight : 467.367

Molweight : 467.367

MonoisotopicMass : 466.054846

CLogP : -0.3867

CLogS : -2.23

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 322.9

Relative PSA : 0.29947

PolarSurfaceArea : 104.55

Druglikeness : 4.7613

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 : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

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