Chemical Name - Aspirin
Mol Weight - 180.159
Smiles - CC(Oc(cccc1)c1C(O)=O)=O
Mol Weight - 180.159
Smiles - CC(Oc(cccc1)c1C(O)=O)=O
| Property Value | |
| Mol Name | Aspirin |
| Molweight | 180.159 |
| Monoisotopic Mass | 180.04226 |
| Clogp | 1.1314 |
| Clogs | -1.929 |
| H Acceptors | 4 |
| H Donors | 1 |
| Total Surface Area | 137.37 |
| Relative Psa | 0.35801 |
| Polar Surface Area | 63.6 |
| Druglikeness | -1.6343 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.53846 |
| Molecular Flexibility | 0.42836 |
| Molecular Complexity | 0.69052 |
| Fragments | 1 |
| Non H Atoms | 13 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bonds | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 3 |
| Acidic Oxygens | 1 |
| Smiles | CC(Oc(cccc1)c1C(O)=O)=O |
| InChIKey | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) |
| InChI | BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
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1 - Aspirin
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