Mol Weight - 276.068
Smiles - Cc(cc(cc1)C(OC)=O)c1I
| Property Name | Property Value |
| Mol Name | Methyl 4-Iodo-3-methylbenzoate |
| Molweight | 276.068 |
| Monoisotopic Mass | 275.964728 |
| Clogp | 2.3536 |
| Clogs | -3.117 |
| H Acceptors | 2 |
| Total Surface Area | 151.81 |
| Relative Psa | 0.15177 |
| Polar Surface Area | 26.3 |
| Druglikeness | -3.105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.66667 |
| Molecular Flexibility | 0.37502 |
| Molecular Complexity | 0.65854 |
| Fragments | 1 |
| Non H Atoms | 12 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 3 |
| Smiles | Cc(cc(cc1)C(OC)=O)c1I |
| InChIKey | InChI=1S/C9H9IO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3 |
| InChI | HCSGWQGKCVQIRM-UHFFFAOYSA-N |
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1 — Methyl 4-Iodo-3-methylbenzoate | 2 — Methyl 4-Iodo-3-methylbenzoate