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

Structure

InChI Key GUAZTUMVVYURLC-UHFFFAOYSA-N
Smiles CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChI
InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Br1Cl1N3O2
Molecular Weight 330.97
AlogP 2.59
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 54.79
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 500011-91-6
NORMAN SUSDAT
PubChem 10065383
ChemSpider 8240923.0