Mol Weight - 218.207
Smiles - CC(Oc(cc1)cc(O2)c1C(C)=CC2=O)=O
| Property Name | Property Value |
| Mol Name | 4-Methyl-7-Acetoxy Coumarin |
| Molweight | 218.207 |
| Monoisotopic Mass | 218.05791 |
| Clogp | 1.5623 |
| Clogs | -2.399 |
| H Acceptors | 4 |
| Total Surface Area | 164.49 |
| Relative Psa | 0.28014 |
| Polar Surface Area | 52.6 |
| Druglikeness | -7.0575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.5625 |
| Molecular Flexibility | 0.25899 |
| Molecular Complexity | 0.76113 |
| Fragments | 1 |
| Non H Atoms | 16 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bonds | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 4 |
| Smiles | CC(Oc(cc1)cc(O2)c1C(C)=CC2=O)=O |
| InChIKey | InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 |
| InChI | HXVZGASCDAGAPS-UHFFFAOYSA-N |
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1 — 4-Methyl-7-Acetoxy Coumarin | 2 — 4-Methyl-7-Acetoxy Coumarin