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C20H21N3BrS | Cheminformatics
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(Z)-1-(5-bromothiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine

Molecular Formula : C20H21N3BrS | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(Z)-1-(5-bromothiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.

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

MolecularFormula : C20H21N3BrS

Smiles : Brc1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)s1

InChI : InChI=1S/C20H20BrN3S/c21-20-9-8-18(25-20)14-22-24-12-10-23(11-13-24)15-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,14H,10-13,15H2/p+1

InChIK : LIIPHMKRKKTGAN-UHFFFAOYSA-O

TotalMolweight : 415.378

Molweight : 415.378

MonoisotopicMass : 414.063953

CLogP : 2.9002

CLogS : -5.123

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 296.89

Relative PSA : 0.17855

PolarSurfaceArea : 48.28

Druglikeness : 1.6629

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 7

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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