4-{[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl thiocyanate
Chemical Structure Depiction of
4-{[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl thiocyanate
4-{[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl thiocyanate
Compound characteristics
Compound ID: | 3660-0446 |
Compound Name: | 4-{[7-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl thiocyanate |
Molecular Weight: | 410.45 |
Molecular Formula: | C19 H18 N6 O3 S |
Smiles: | C1CCCN(CC1)c1cc(c(c2c1non2)[N+]([O-])=O)Nc1ccc(cc1)SC#N |
Stereo: | ACHIRAL |
logP: | 6.0898 |
logD: | 6.0898 |
logSw: | -5.9078 |
Hydrogen bond acceptors count: | 9 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 99.372 |
InChI Key: | OKKMPWXHAMTBRW-UHFFFAOYSA-N |