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C23H23N3F3 | Cheminformatics

(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[2-(trifluoromethyl)phenyl]methanimine

Molecular Formula : C23H23N3F3 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

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

MolecularFormula : C23H23N3F3

Smiles : FC(c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)(F)F

InChI : InChI=1S/C23H22F3N3/c24-23(25,26)22-11-4-2-7-19(22)16-27-29-14-12-28(13-15-29)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/p+1

InChIK : GVKUGPCEFUYALX-UHFFFAOYSA-O

TotalMolweight : 398.451

Molweight : 398.451

MonoisotopicMass : 398.184406

CLogP : 2.952

CLogS : -5.04

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 311.78

Relative PSA : 0.10472

PolarSurfaceArea : 20.04

Druglikeness : -3.3402

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.55172

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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