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C18H20N3ClF | Cheminformatics

(Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine

Molecular Formula : C18H20N3ClF | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine

MolecularFormula : C18H20N3ClF

Smiles : Fc1cccc(Cl)c1/C=N\N1CC[NH+](Cc2ccccc2)CC1

InChI : InChI=1S/C18H19ClFN3/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2/p+1

InChIK : XKYIQJRBGVWJGF-UHFFFAOYSA-O

TotalMolweight : 332.829

Molweight : 332.829

MonoisotopicMass : 332.132977

CLogP : 1.6161

CLogS : -3.706

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 269.49

Relative PSA : 0.12115

PolarSurfaceArea : 20.04

Druglikeness : 2.5011

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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