Chemical Name - Beta-Ionone
Mol Weight - 192.301
Smiles - CC1(C)C(/C=C/C(C)=O)=C(C)CCC1
Mol Weight - 192.301
Smiles - CC1(C)C(/C=C/C(C)=O)=C(C)CCC1
| Property Value | |
| Mol Name | Beta-Ionone |
| Molweight | 192.301 |
| Monoisotopic Mass | 192.151415 |
| Clogp | 3.3158 |
| Clogs | -2.741 |
| H Acceptors | 1 |
| Total Surface Area | 167.9 |
| Relative Psa | 0.077665 |
| Polar Surface Area | 17.07 |
| Druglikeness | -6.4091 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.57143 |
| Molecular Flexibility | 0.45521 |
| Molecular Complexity | 0.62778 |
| Fragments | 1 |
| Non H Atoms | 14 |
| Non Ch Atoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3 Atoms | 8 |
| Symmetric Atoms | 1 |
| Smiles | CC1(C)C(/C=C/C(C)=O)=C(C)CCC1 |
| InChIKey | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3 |
| InChI | PSQYTAPXSHCGMF-UHFFFAOYSA-N |
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