Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key DAVPSCAAXXVSFU-UHFFFAOYSA-N
Smiles CC1(C)SC2C(Br)C(=O)N2C1C(=O)O
InChI
InChI=1/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10BrNO3S
Molecular Weight 278.96
AlogP 0.9
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 57.61
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 24138-28-1
NORMAN SUSDAT