Mol Weight - 178.23
Smiles - Cc1cc(C)c(CC(O)=O)c(C)c1
InChI - CQWMQAKKAHTCSC-UHFFFAOYSA-N
InChIKey - InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
| Property Name | Property Value |
| Mol Name | 2,4,6-Trimethylphenyl Acetic Acid |
| Molweight | 178.23 |
| Monoisotopic Mass | 178.09938 |
| Clogp | 2.1745 |
| Clogs | -2.626 |
| H Acceptors | 2 |
| H Donors | 1 |
| Total Surface Area | 147.9 |
| Relative Psa | 0.17674 |
| Polar Surface Area | 37.3 |
| Druglikeness | -1.7105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.61538 |
| Molecular Flexibility | 0.47909 |
| Molecular Complexity | 0.652 |
| Fragments | 1 |
| Non H Atoms | 13 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 5 |
| Symmetric Atoms | 3 |
| Acidic Oxygens | 1 |
| Smiles | Cc1cc(C)c(CC(O)=O)c(C)c1 |
| InChIKey | InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13) |
| InChI | CQWMQAKKAHTCSC-UHFFFAOYSA-N |
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1 — 2,4,6-Trimethylphenyl Acetic Acid | 2 — 2,4,6-Trimethylphenyl Acetic Acid