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C20H23N3Cl | Cheminformatics

(Z,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine

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

MolName : (Z,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine

MolecularFormula : C20H23N3Cl

Smiles : Cl/C(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1

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

InChIK : QKKCESWVVGBVCJ-UHFFFAOYSA-O

TotalMolweight : 340.877

Molweight : 340.877

MonoisotopicMass : 340.158049

CLogP : 1.3892

CLogS : -3.639

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 287.85

Relative PSA : 0.11343

PolarSurfaceArea : 20.04

Druglikeness : 3.9949

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.70833

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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