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C22H22N3BrF (Z)-1-(5-bromo-2-fluorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine | Chemryt

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

Molecular Formula : C22H22N3BrF | Mutagenic : none | Tumorigenic : high | Reproductive Effective : |

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

MolecularFormula : C22H22N3BrF

Smiles : Fc(cc1)c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1Br

InChI : InChI=1S/C22H21BrFN3/c23-20-8-9-22(24)19(14-20)15-25-27-12-10-26(11-13-27)16-18-6-3-5-17-4-1-2-7-21(17)18/h1-9,14-15H,10-13,16H2/p+1

InChIK : GRGUHIPRAIJKOW-UHFFFAOYSA-O

TotalMolweight : 427.34

Molweight : 427.34

MonoisotopicMass : 426.098111

CLogP : 2.9297

CLogS : -5.41

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 307.3

Relative PSA : 0.10625

PolarSurfaceArea : 20.04

Druglikeness : 0.71978

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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