N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C17H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.
| MolName | N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C17H16N4O4 |
| Smiles | O=C(CNC(c(cc1)cc2c1OCCO2)=O)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C17H16N4O4/c22-16(21-20-10-12-2-1-5-18-9-12)11-19-17(23)13-3-4-14-15(8-13)25-7-6-24-14/h1-5,8-10H,6-7,11H2,(H,19,23)(H,21,22) |
| InChIK | IXFMSWITMMFECL-UHFFFAOYSA-N |
| TotalMolweight | 340.338 |
| Molweight | 340.338 |
| MonoisotopicMass | 340.117156 |
| CLogP | 1.2632 |
| CLogS | -2.875 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 262.74 |
| Relative PSA | 0.34818 |
| PolarSurfaceArea | 101.91 |
| Druglikeness | -1.8562 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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