2-[2-[(Z)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenoxy]acetate
Formula:C16H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenoxy]acetate |
| MolecularFormula | C16H15N3O4 |
| Smiles | [O-]C(COc1c(/C=N\NC(C[n+]2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C16H15N3O4/c20-15(11-19-8-4-1-5-9-19)18-17-10-13-6-2-3-7-14(13)23-12-16(21)22/h1-10H,11-12H2,(H-,18,20,21,22) |
| InChIK | PTPPSNFUPAWJBY-UHFFFAOYSA-N |
| TotalMolweight | 313.312 |
| Molweight | 313.312 |
| MonoisotopicMass | 313.106257 |
| CLogP | -5.2443 |
| CLogS | -1.849 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 247.09 |
| Relative PSA | 0.30794 |
| PolarSurfaceArea | 94.7 |
| Druglikeness | 3.9725 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenoxy]acetate
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