4-[rel-(8aR,12aS)-8-oxododecahydro-1H-4,1,7-benzoxadiazecine-1-sulfonyl]benzonitrile
Chemical Structure Depiction of
4-[rel-(8aR,12aS)-8-oxododecahydro-1H-4,1,7-benzoxadiazecine-1-sulfonyl]benzonitrile
4-[rel-(8aR,12aS)-8-oxododecahydro-1H-4,1,7-benzoxadiazecine-1-sulfonyl]benzonitrile
Compound characteristics
| Compound ID: | S767-0263 |
| Compound Name: | 4-[rel-(8aR,12aS)-8-oxododecahydro-1H-4,1,7-benzoxadiazecine-1-sulfonyl]benzonitrile |
| Molecular Weight: | 377.46 |
| Molecular Formula: | C18 H23 N3 O4 S |
| Smiles: | C1CC[C@@H]2[C@H](C1)C(NCCOCCN2S(c1ccc(C#N)cc1)(=O)=O)=O |
| Stereo: | RELATIVE |
| logP: | 1.2583 |
| logD: | 1.2583 |
| logSw: | -2.4529 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.312 |
| InChI Key: | QJXJJMJLTXVKJF-SJORKVTESA-N |