Mol Weight - 178.578
Smiles - N#Cc1noc2c1ccc(Cl)c2
| Property Name | Property Value |
| Mol Name | 6-chlorobenzo[d]isoxazole-3-carbonitrile |
| Molweight | 178.578 |
| Monoisotopic Mass | 177.99339 |
| Clogp | 1.8824 |
| Clogs | -3.747 |
| H Acceptors | 3 |
| Total Surface Area | 133.44 |
| Relative Psa | 0.28957 |
| Polar Surface Area | 49.82 |
| Druglikeness | -3.4955 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.66667 |
| Molecular Complexity | 0.76416 |
| Fragments | 1 |
| Non H Atoms | 12 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Aromatic Nitrogens | 1 |
| Smiles | N#Cc1noc2c1ccc(Cl)c2 |
| InChIKey | InChI=1S/C8H3ClN2O/c9-5-1-2-6-7(4-10)11-12-8(6)3-5/h1-3H |
| InChI | LZMFUWRWGMVWHK-UHFFFAOYSA-N |
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1 — 6-chlorobenzo[d]isoxazole-3-carbonitrile | 2 — 6-chlorobenzo[d]isoxazole-3-carbonitrile