Mol Weight - 166.175
Smiles - Cc1cccc(C(OC)=O)c1O
| Property Name | Property Value |
| Mol Name | 3-Methyl Salicylic Acid Methyl Ester |
| Molweight | 166.175 |
| Monoisotopic Mass | 166.062995 |
| Clogp | 1.5708 |
| Clogs | -1.805 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 131.88 |
| Relative Psa | 0.27404 |
| Polar Surface Area | 46.53 |
| Druglikeness | -3.8376 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.58333 |
| Molecular Flexibility | 0.37502 |
| Molecular Complexity | 0.68515 |
| 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 | 4 |
| Smiles | Cc1cccc(C(OC)=O)c1O |
| InChIKey | InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3 |
| InChI | SUHLUMKZPUMAFP-UHFFFAOYSA-N |
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1 — 3-Methyl Salicylic Acid Methyl Ester | 2 — 3-Methyl Salicylic Acid Methyl Ester