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C18H19N3BrClF | Cheminformatics

(Z)-1-(5-bromo-2-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

Molecular Formula : C18H19N3BrClF | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-1-(5-bromo-2-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

MolecularFormula : C18H19N3BrClF

Smiles : Fc(cc1)c(/C=N\N2CC[NH+](Cc(cccc3)c3Cl)CC2)cc1Br

InChI : InChI=1S/C18H18BrClFN3/c19-16-5-6-18(21)15(11-16)12-22-24-9-7-23(8-10-24)13-14-3-1-2-4-17(14)20/h1-6,11-12H,7-10,13H2/p+1

InChIK : FELSYUPUGJRGQG-UHFFFAOYSA-O

TotalMolweight : 411.725

Molweight : 411.725

MonoisotopicMass : 410.043488

CLogP : 2.3413

CLogS : -4.54

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 288.12

Relative PSA : 0.11332

PolarSurfaceArea : 20.04

Druglikeness : 0.71109

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.625

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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