Chemical Name - Sorbic acid
Mol Weight - 112.128
Smiles - C/C=C/C=C/C(O)=O
Mol Weight - 112.128
Smiles - C/C=C/C=C/C(O)=O
| Property Value | |
| Mol Name | Sorbic acid |
| Molweight | 112.128 |
| Monoisotopic Mass | 112.05243 |
| Clogp | 1.0141 |
| Clogs | -1.083 |
| H Acceptors | 2 |
| H Donors | 1 |
| Total Surface Area | 102.86 |
| Relative Psa | 0.25413 |
| Polar Surface Area | 37.3 |
| Druglikeness | -1.9917 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.875 |
| Molecular Flexibility | 0.28398 |
| Molecular Complexity | 0.59725 |
| Fragments | 1 |
| Non H Atoms | 8 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 2 |
| Sp3 Atoms | 2 |
| Acidic Oxygens | 1 |
| Smiles | C/C=C/C=C/C(O)=O |
| InChIKey | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8) |
| InChI | WSWCOQWTEOXDQX-UHFFFAOYSA-N |
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