Mol Weight - 217.267
Smiles - CCOc1noc(Cc2ccccc2)c1C
| Property Name | Property Value |
| Mol Name | 5-benzyl-3-ethoxy-4-methylisoxazole |
| Molweight | 217.267 |
| Monoisotopic Mass | 217.110279 |
| Clogp | 2.9714 |
| Clogs | -3.635 |
| H Acceptors | 3 |
| Total Surface Area | 183.51 |
| Relative Psa | 0.19116 |
| Polar Surface Area | 35.26 |
| Druglikeness | -1.8575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.6875 |
| Molecular Flexibility | 0.40352 |
| Molecular Complexity | 0.65205 |
| Fragments | 1 |
| Non H Atoms | 16 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3 Atoms | 5 |
| Symmetric Atoms | 2 |
| Aromatic Nitrogens | 1 |
| Smiles | CCOc1noc(Cc2ccccc2)c1C |
| InChIKey | InChI=1S/C13H15NO2/c1-3-15-13-10(2)12(16-14-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3 |
| InChI | YADVSFROQCUPOR-UHFFFAOYSA-N |
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1 — 5-benzyl-3-ethoxy-4-methylisoxazole | 2 — 5-benzyl-3-ethoxy-4-methylisoxazole