2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
Formula:C19H21N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate |
| MolecularFormula | C19H21N3O2 |
| Smiles | [O-]C(c1c(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cccc1)=O |
| InChI | InChI=1S/C19H21N3O2/c23-19(24)18-9-5-4-8-17(18)14-20-22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,23,24) |
| InChIK | IJHBVMFIACHIBB-UHFFFAOYSA-N |
| TotalMolweight | 323.395 |
| Molweight | 323.395 |
| MonoisotopicMass | 323.163377 |
| CLogP | -0.3668 |
| CLogS | -2.669 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273 |
| Relative PSA | 0.21967 |
| PolarSurfaceArea | 60.17 |
| Druglikeness | 3.7208 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate | 2 - 2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
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