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C16H18N3BrClS | Cheminformatics
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(Z)-1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

Molecular Formula : C16H18N3BrClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(Z)-1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine is a drug-like molecule.

MolName : (Z)-1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

MolecularFormula : C16H18N3BrClS

Smiles : Clc1ccc(C[NH+](CC2)CCN2/N=C\c(s2)ccc2Br)cc1

InChI : InChI=1S/C16H17BrClN3S/c17-16-6-5-15(22-16)11-19-21-9-7-20(8-10-21)12-13-1-3-14(18)4-2-13/h1-6,11H,7-10,12H2/p+1

InChIK : VODDMAZZKKYCHC-UHFFFAOYSA-O

TotalMolweight : 399.763

Molweight : 399.763

MonoisotopicMass : 398.00933

CLogP : 2.3118

CLogS : -4.253

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 277.71

Relative PSA : 0.19088

PolarSurfaceArea : 48.28

Druglikeness : 1.6837

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.72727

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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