Chemical Name - Coumarin
Mol Weight - 146.145
Smiles - O=C1Oc(cccc2)c2C=C1
Mol Weight - 146.145
Smiles - O=C1Oc(cccc2)c2C=C1
| Property Value | |
| Mol Name | Coumarin |
| Molweight | 146.145 |
| Monoisotopic Mass | 146.03678 |
| Clogp | 1.4974 |
| Clogs | -2.37 |
| H Acceptors | 2 |
| Total Surface Area | 114.01 |
| Relative Psa | 0.20209 |
| Polar Surface Area | 26.3 |
| Druglikeness | -3.3182 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.63636 |
| Molecular Flexibility | 0.17014 |
| Molecular Complexity | 0.67959 |
| Fragments | 1 |
| Non H Atoms | 11 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 1 |
| Smiles | O=C1Oc(cccc2)c2C=C1 |
| InChIKey | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H |
| InChI | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
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1 - Coumarin
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