Mol Weight - 139.197
Smiles - C[C@H](CC1)CC[C@@H]1N=C=O
| Property Name | Property Value |
| Mol Name | Trans 4-Methyl Cyclohexyl Isocyanate |
| Molweight | 139.197 |
| Monoisotopic Mass | 139.099714 |
| Clogp | 1.5846 |
| Clogs | -2.42 |
| H Acceptors | 2 |
| Total Surface Area | 122.62 |
| Relative Psa | 0.20021 |
| Polar Surface Area | 29.43 |
| Druglikeness | -6.5376 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Shape Index | 0.8 |
| Molecular Flexibility | 0.13715 |
| Molecular Complexity | 0.57807 |
| Fragments | 1 |
| Non H Atoms | 10 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3 Atoms | 7 |
| Symmetric Atoms | 2 |
| Basic Nitrogens | 1 |
| Smiles | C[C@H](CC1)CC[C@@H]1N=C=O |
| InChIKey | InChI=1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3 |
| InChI | SWSXEZOUBBVKCO-UHFFFAOYSA-N |
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1 — Trans 4-Methyl Cyclohexyl Isocyanate | 2 — Trans 4-Methyl Cyclohexyl Isocyanate