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C18H21N3Br | Cheminformatics

(Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-bromophenyl)methanimine

Molecular Formula : C18H21N3Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-bromophenyl)methanimine

MolecularFormula : C18H21N3Br

Smiles : Brc1c(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cccc1

InChI : InChI=1S/C18H20BrN3/c19-18-9-5-4-8-17(18)14-20-22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1

InChIK : HIKONUUVCMZDNT-UHFFFAOYSA-O

TotalMolweight : 359.29

Molweight : 359.29

MonoisotopicMass : 358.091883

CLogP : 1.6345

CLogS : -3.49

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 266.35

Relative PSA : 0.12258

PolarSurfaceArea : 20.04

Druglikeness : 2.0598

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

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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