2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate
Formula:C20H23N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate is a drug-like molecule.
| 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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1 - 2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate | 2 - 2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate
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