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C24H25N3O3 | Cheminformatics
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2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate

Molecular Formula : C24H25N3O3 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate is a drug-like molecule.

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

MolecularFormula : C24H25N3O3

Smiles : [O-]C(COc1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O

InChI : InChI=1S/C24H25N3O3/c28-24(29)18-30-23-11-4-2-7-20(23)16-25-27-14-12-26(13-15-27)17-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H,28,29)

InChIK : HMDDNEYOGWFUOB-UHFFFAOYSA-N

TotalMolweight : 403.481

Molweight : 403.481

MonoisotopicMass : 403.189592

CLogP : 0.4025

CLogS : -4.055

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 331.36

Relative PSA : 0.21116

PolarSurfaceArea : 69.4

Druglikeness : 3.5739

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 10

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - 2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
2 - 2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
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