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C24H25N3Br | Cheminformatics

(Z,Z)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

Molecular Formula : C24H25N3Br | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z,Z)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

MolecularFormula : C24H25N3Br

Smiles : Br/C(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)=C\c1ccccc1

InChI : InChI=1S/C24H24BrN3/c25-23(17-20-7-2-1-3-8-20)18-26-28-15-13-27(14-16-28)19-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,17-18H,13-16,19H2/p+1

InChIK : WEVQENAYLUVJHK-UHFFFAOYSA-O

TotalMolweight : 435.388

Molweight : 435.388

MonoisotopicMass : 434.123183

CLogP : 2.7146

CLogS : -5.387

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 325.66

Relative PSA : 0.10026

PolarSurfaceArea : 20.04

Druglikeness : -1.3377

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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