Chemical Name - Lyral
Mol Weight - 210.316
Smiles - CC(C)(CCCC(CC1)=CCC1C=O)O
Mol Weight - 210.316
Smiles - CC(C)(CCCC(CC1)=CCC1C=O)O
| Property Value | |
| Mol Name | Lyral |
| Molweight | 210.316 |
| Monoisotopic Mass | 210.16198 |
| Clogp | 2.5235 |
| Clogs | -2.704 |
| H Acceptors | 2 |
| H Donors | 1 |
| Total Surface Area | 180.59 |
| Relative Psa | 0.14475 |
| Polar Surface Area | 37.3 |
| Druglikeness | -7.9318 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.73333 |
| Molecular Flexibility | 0.65351 |
| Molecular Complexity | 0.56446 |
| Fragments | 1 |
| Non H Atoms | 15 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Stereo Centers | 1 |
| Rotatable Bonds | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3 Atoms | 11 |
| Symmetric Atoms | 1 |
| Smiles | CC(C)(CCCC(CC1)=CCC1C=O)O |
| InChIKey | InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3 |
| InChI | ORMHZBNNECIKOH-UHFFFAOYSA-N |
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