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C22H22N3ClF | Cheminformatics

(Z)-1-(2-chloro-6-fluorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine

Molecular Formula : C22H22N3ClF | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z)-1-(2-chloro-6-fluorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine

MolecularFormula : C22H22N3ClF

Smiles : Fc1cccc(Cl)c1/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1

InChI : InChI=1S/C22H21ClFN3/c23-21-9-4-10-22(24)20(21)15-25-27-13-11-26(12-14-27)16-18-7-3-6-17-5-1-2-8-19(17)18/h1-10,15H,11-14,16H2/p+1

InChIK : WUHLCTULEQSTAZ-UHFFFAOYSA-O

TotalMolweight : 382.889

Molweight : 382.889

MonoisotopicMass : 382.148627

CLogP : 2.8105

CLogS : -5.312

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 304.09

Relative PSA : 0.10737

PolarSurfaceArea : 20.04

Druglikeness : 2.5011

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

StereoCon :

Request More Details | (Z)-1-(2-chloro-6-fluorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine


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