Chemical Name - Buparvaquone
Mol Weight - 326.434
Smiles - CC(C)(C)C1CCC(CC(C(C(c2c3cccc2)=O)=O)=C3O)CC1
Mol Weight - 326.434
Smiles - CC(C)(C)C1CCC(CC(C(C(c2c3cccc2)=O)=O)=C3O)CC1
| Property Value | |
| Mol Name | Buparvaquone |
| Molweight | 326.434 |
| Monoisotopic Mass | 326.188195 |
| Clogp | 4.7577 |
| Clogs | -4.696 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 252.02 |
| Relative Psa | 0.15546 |
| Polar Surface Area | 54.37 |
| Druglikeness | -9.4607 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.54167 |
| Molecular Flexibility | 0.49011 |
| Molecular Complexity | 0.84708 |
| Fragments | 1 |
| Non H Atoms | 24 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 12 |
| Symmetric Atoms | 4 |
| Smiles | CC(C)(C)C1CCC(CC(C(C(c2c3cccc2)=O)=O)=C3O)CC1 |
| InChIKey | InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3 |
| InChI | NEGDTWQGGLJCTL-UHFFFAOYSA-N |
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