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C18H22N3O | Cheminformatics

3-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenol

Molecular Formula : C18H22N3O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenol

MolecularFormula : C18H22N3O

Smiles : Oc1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)ccc1

InChI : InChI=1S/C18H21N3O/c22-18-8-4-7-17(13-18)14-19-21-11-9-20(10-12-21)15-16-5-2-1-3-6-16/h1-8,13-14,22H,9-12,15H2/p+1

InChIK : SREMFPMVDNDRHG-UHFFFAOYSA-O

TotalMolweight : 296.393

Molweight : 296.393

MonoisotopicMass : 296.176287

CLogP : 0.5636

CLogS : -2.36

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 254.07

Relative PSA : 0.18007

PolarSurfaceArea : 40.27

Druglikeness : 3.6865

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 : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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