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C18H20N3BrCl | Cheminformatics

(Z)-1-(3-bromophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

Molecular Formula : C18H20N3BrCl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-1-(3-bromophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

MolecularFormula : C18H20N3BrCl

Smiles : Clc1c(C[NH+](CC2)CCN2/N=C\c2cccc(Br)c2)cccc1

InChI : InChI=1S/C18H19BrClN3/c19-17-6-3-4-15(12-17)13-21-23-10-8-22(9-11-23)14-16-5-1-2-7-18(16)20/h1-7,12-13H,8-11,14H2/p+1

InChIK : ZXHYQEINBUZJTD-UHFFFAOYSA-O

TotalMolweight : 393.735

Molweight : 393.735

MonoisotopicMass : 392.05291

CLogP : 2.2405

CLogS : -4.226

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 281.77

Relative PSA : 0.11587

PolarSurfaceArea : 20.04

Druglikeness : 2.0511

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

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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