2-[2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
Formula:C20H22N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate |
| MolecularFormula | C20H22N3O3Cl |
| Smiles | [O-]C(COc1c(/C=N\N2CC[NH+](Cc(cccc3)c3Cl)CC2)cccc1)=O |
| InChI | InChI=1S/C20H22ClN3O3/c21-18-7-3-1-6-17(18)14-23-9-11-24(12-10-23)22-13-16-5-2-4-8-19(16)27-15-20(25)26/h1-8,13H,9-12,14-15H2,(H,25,26) |
| InChIK | DVKHZXVWGLNOBV-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 | 0.62963 |
| 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 | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
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