4-[(7-bromo-1-benzoxepine-4-carbonyl)amino]phenyl thiocyanate
Chemical Structure Depiction of
4-[(7-bromo-1-benzoxepine-4-carbonyl)amino]phenyl thiocyanate
4-[(7-bromo-1-benzoxepine-4-carbonyl)amino]phenyl thiocyanate
Compound characteristics
Compound ID: | D443-0374 |
Compound Name: | 4-[(7-bromo-1-benzoxepine-4-carbonyl)amino]phenyl thiocyanate |
Molecular Weight: | 399.26 |
Molecular Formula: | C18 H11 Br N2 O2 S |
Smiles: | C1=COc2ccc(cc2C=C1C(Nc1ccc(cc1)SC#N)=O)[Br] |
Stereo: | ACHIRAL |
logP: | 5.0485 |
logD: | 5.0485 |
logSw: | -5.0289 |
Hydrogen bond acceptors count: | 5 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 46.751 |
InChI Key: | YMRHPHMGNOVEEW-UHFFFAOYSA-N |