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C18H20N3ClF | Cheminformatics

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

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

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

MolecularFormula : C18H20N3ClF

Smiles : Fc1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cc1

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

InChIK : KCOPYUDJMVHAEX-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 : 0.73913

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 : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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