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C18H21N3Cl | Cheminformatics

(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine

Molecular Formula : C18H21N3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine

MolecularFormula : C18H21N3Cl

Smiles : Clc1ccc(C[NH+](CC2)CCN2/N=C\c2ccccc2)cc1

InChI : InChI=1S/C18H20ClN3/c19-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)20-14-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/p+1

InChIK : CEWAIQVRTQEXAO-UHFFFAOYSA-O

TotalMolweight : 314.839

Molweight : 314.839

MonoisotopicMass : 314.142399

CLogP : 1.5153

CLogS : -3.392

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 263.14

Relative PSA : 0.12408

PolarSurfaceArea : 20.04

Druglikeness : 3.8411

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.72727

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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