Chemical Name - Vanillin
Mol Weight - 152.149
Smiles - COc(cc(C=O)cc1)c1O
Mol Weight - 152.149
Smiles - COc(cc(C=O)cc1)c1O
| Property Value | |
| Mol Name | Vanillin |
| Molweight | 152.149 |
| Monoisotopic Mass | 152.047345 |
| Clogp | 1.1772 |
| Clogs | -1.662 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 121.41 |
| Relative Psa | 0.29767 |
| Polar Surface Area | 46.53 |
| Druglikeness | -3.906 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.63636 |
| Molecular Flexibility | 0.39296 |
| Molecular Complexity | 0.69315 |
| Fragments | 1 |
| Non H Atoms | 11 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 3 |
| Smiles | COc(cc(C=O)cc1)c1O |
| InChIKey | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 |
| InChI | MWOOGOJBHIARFG-UHFFFAOYSA-N |
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1 - Vanillin
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