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C20H23N3Cl | Cheminformatics

(Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

Molecular Formula : C20H23N3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

MolecularFormula : C20H23N3Cl

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

InChI : InChI=1S/C20H22ClN3/c21-20-10-8-19(9-11-20)17-23-13-15-24(16-14-23)22-12-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2/p+1

InChIK : QFTORSSAYNMKPR-UHFFFAOYSA-O

TotalMolweight : 340.877

Molweight : 340.877

MonoisotopicMass : 340.158049

CLogP : 1.5336

CLogS : -3.684

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 289.64

Relative PSA : 0.11273

PolarSurfaceArea : 20.04

Druglikeness : 3.8097

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.75

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

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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