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C20H22N3S | Cheminformatics

(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine

Molecular Formula : C20H22N3S | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine

MolecularFormula : C20H22N3S

Smiles : C(c1cccc2ccccc12)[NH+](CC1)CCN1/N=C\c1cccs1

InChI : InChI=1S/C20H21N3S/c1-2-9-20-17(5-1)6-3-7-18(20)16-22-10-12-23(13-11-22)21-15-19-8-4-14-24-19/h1-9,14-15H,10-13,16H2/p+1

InChIK : HQRGLARIPQHXAF-UHFFFAOYSA-O

TotalMolweight : 336.482

Molweight : 336.482

MonoisotopicMass : 336.153442

CLogP : 1.9703

CLogS : -4.272

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 278.26

Relative PSA : 0.19051

PolarSurfaceArea : 48.28

Druglikeness : 5.3922

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.625

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

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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