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C20H22N3Cl2 | Cheminformatics

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

Molecular Formula : C20H22N3Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C20H22N3Cl2

Smiles : Cl/C(/C=N\N1CC[NH+](Cc(cc2)ccc2Cl)CC1)=C\c1ccccc1

InChI : InChI=1S/C20H21Cl2N3/c21-19-8-6-18(7-9-19)16-24-10-12-25(13-11-24)23-15-20(22)14-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2/p+1

InChIK : BDPSNXCQQWFUHW-UHFFFAOYSA-O

TotalMolweight : 375.322

Molweight : 375.322

MonoisotopicMass : 374.119076

CLogP : 1.9952

CLogS : -4.375

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 303.27

Relative PSA : 0.10766

PolarSurfaceArea : 20.04

Druglikeness : 3.9949

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.72

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

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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