3-[(Z)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]phenol
Formula:C16H19N4O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]phenol is a drug-like molecule.
| MolName | 3-[(Z)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]phenol |
| MolecularFormula | C16H19N4O |
| Smiles | Oc1cc(/C=N\N(CC2)CCN2c2[nH+]cccc2)ccc1 |
| InChI | InChI=1S/C16H18N4O/c21-15-5-3-4-14(12-15)13-18-20-10-8-19(9-11-20)16-6-1-2-7-17-16/h1-7,12-13,21H,8-11H2/p+1 |
| InChIK | QBKQLNDUVGBJQB-UHFFFAOYSA-O |
| TotalMolweight | 283.354 |
| Molweight | 283.354 |
| MonoisotopicMass | 283.155886 |
| CLogP | 0.1231 |
| CLogS | -2.612 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 214.06 |
| Relative PSA | 0.14814 |
| PolarSurfaceArea | 53.21 |
| Druglikeness | 6.2188 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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