Chemical Name - 1,3-Cyclohexanedione
Mol Weight - 112.128
Smiles - O=C(CCC1)CC1=O
Mol Weight - 112.128
Smiles - O=C(CCC1)CC1=O
| Property Value | |
| Mol Name | 1,3-Cyclohexanedione |
| Molweight | 112.128 |
| Monoisotopic Mass | 112.05243 |
| Clogp | 0.6352 |
| Clogs | -1.454 |
| H Acceptors | 2 |
| Total Surface Area | 90.54 |
| Relative Psa | 0.28805 |
| Polar Surface Area | 34.14 |
| Druglikeness | -12.991 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.625 |
| Molecular Flexibility | 0.21074 |
| Molecular Complexity | 0.59947 |
| Fragments | 1 |
| Non H Atoms | 8 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3 Atoms | 4 |
| Symmetric Atoms | 3 |
| Smiles | O=C(CCC1)CC1=O |
| InChIKey | InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2 |
| InChI | HJSLFCCWAKVHIW-UHFFFAOYSA-N |
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1 - 1,3-Cyclohexanedione
2 - 1,3-Cyclohexanedione
1 - 1,3-Cyclohexanedione
2 - 1,3-Cyclohexanedione
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