8-bromo-2-methyl-3-[3-(methylsulfanyl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Chemical Structure Depiction of
8-bromo-2-methyl-3-[3-(methylsulfanyl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
8-bromo-2-methyl-3-[3-(methylsulfanyl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Compound characteristics
Compound ID: | C269-0112 |
Compound Name: | 8-bromo-2-methyl-3-[3-(methylsulfanyl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one |
Molecular Weight: | 405.31 |
Molecular Formula: | C18 H17 Br N2 O2 S |
Smiles: | CC12CC(c3cc(ccc3O2)[Br])NC(N1c1cccc(c1)SC)=O |
Stereo: | MIXTURE OF STEREOISOMERS |
logP: | 4.5934 |
logD: | 4.5934 |
logSw: | -4.543 |
Hydrogen bond acceptors count: | 4 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 33.077 |
InChI Key: | WRLKSMMVCFOQAH-UHFFFAOYSA-N |