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C20H22N3O3Cl | Cheminformatics
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2-[2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate

Molecular Formula : C20H22N3O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2-[2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate is a drug-like molecule.

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

MolecularFormula : C20H22N3O3Cl

Smiles : [O-]C(COc1c(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cccc1)=O

InChI : InChI=1S/C20H22ClN3O3/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)22-13-17-3-1-2-4-19(17)27-15-20(25)26/h1-8,13H,9-12,14-15H2,(H,25,26)

InChIK : RQCXACCMUVTZJV-UHFFFAOYSA-N

TotalMolweight : 387.866

Molweight : 387.866

MonoisotopicMass : 387.134969

CLogP : -0.1859

CLogS : -3.185

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 312.18

Relative PSA : 0.22413

PolarSurfaceArea : 69.4

Druglikeness : 3.6225

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

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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1 - 2-[2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
2 - 2-[2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
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