Chemical Name - Ethyl Vanillin
Mol Weight - 166.175
Smiles - CCOc(cc(C=O)cc1)c1O
Mol Weight - 166.175
Smiles - CCOc(cc(C=O)cc1)c1O
| Property Value | |
| Mol Name | Ethyl Vanillin |
| Molweight | 166.175 |
| Monoisotopic Mass | 166.062995 |
| Clogp | 1.5835 |
| Clogs | -1.962 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 135.17 |
| Relative Psa | 0.26737 |
| Polar Surface Area | 46.53 |
| Druglikeness | -5.5508 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.66667 |
| Molecular Flexibility | 0.42391 |
| Molecular Complexity | 0.64864 |
| Fragments | 1 |
| Non H Atoms | 12 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 4 |
| Smiles | CCOc(cc(C=O)cc1)c1O |
| InChIKey | InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3 |
| InChI | CBOQJANXLMLOSS-UHFFFAOYSA-N |
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1 - Ethyl Vanillin
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