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C20H23N3O3 | Cheminformatics

2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate

Molecular Formula : C20H23N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate

MolecularFormula : C20H23N3O3

Smiles : [O-]C(COc1c(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cccc1)=O

InChI : InChI=1S/C20H23N3O3/c24-20(25)16-26-19-9-5-4-8-18(19)14-21-23-12-10-22(11-13-23)15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,24,25)

InChIK : IOSKDDSUQPGRIV-UHFFFAOYSA-N

TotalMolweight : 353.421

Molweight : 353.421

MonoisotopicMass : 353.173942

CLogP : -0.7919

CLogS : -2.449

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 296.76

Relative PSA : 0.23578

PolarSurfaceArea : 69.4

Druglikeness : 3.5739

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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