Chemical Name - Damascenone
Mol Weight - 190.285
Smiles - CC1(C)C(C(/C=C/C)=O)=C(C)C=CC1
Mol Weight - 190.285
Smiles - CC1(C)C(C(/C=C/C)=O)=C(C)C=CC1
| Property Value | |
| Mol Name | Damascenone |
| Molweight | 190.285 |
| Monoisotopic Mass | 190.135765 |
| Clogp | 3.0404 |
| Clogs | -2.513 |
| H Acceptors | 1 |
| Total Surface Area | 166.88 |
| Relative Psa | 0.07814 |
| Polar Surface Area | 17.07 |
| Druglikeness | -3.1543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Shape Index | 0.57143 |
| Molecular Flexibility | 0.39778 |
| Molecular Complexity | 0.66888 |
| Fragments | 1 |
| Non H Atoms | 14 |
| Non Ch Atoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3 Atoms | 6 |
| Symmetric Atoms | 1 |
| Smiles | CC1(C)C(C(/C=C/C)=O)=C(C)C=CC1 |
| InChIKey | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3 |
| InChI | POIARNZEYGURDG-UHFFFAOYSA-N |
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1 - Damascenone
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