Chemical Name - Diacetyl
Mol Weight - 86.0896
Smiles - CC(C(C)=O)=O
Mol Weight - 86.0896
Smiles - CC(C(C)=O)=O
| Property Value | |
| Mol Name | Diacetyl |
| Molweight | 86.0896 |
| Monoisotopic Mass | 86.03678 |
| Clogp | -0.22 |
| Clogs | -0.828 |
| H Acceptors | 2 |
| Total Surface Area | 73.52 |
| Relative Psa | 0.35473 |
| Polar Surface Area | 34.14 |
| Druglikeness | -3.8923 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.66667 |
| Molecular Flexibility | 0.72949 |
| Molecular Complexity | 0.80472 |
| Fragments | 1 |
| Non H Atoms | 6 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 1 |
| Sp3 Atoms | 2 |
| Symmetric Atoms | 3 |
| Smiles | CC(C(C)=O)=O |
| InChIKey | InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 |
| InChI | QSJXEFYPDANLFS-UHFFFAOYSA-N |
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1 - Diacetyl
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