Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20199440

Structure

InChI Key UKRUVKDTLCRXNL-UHFFFAOYSA-N
Smiles Cc1c(n2c(=O)c3ccc(Br)c4cccc(c2=O)c34)c(C)n[nH]1
InChI
InChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Br1N3O2
Molecular Weight 369.01
AlogP 3.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 66.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 51461-22-4
NORMAN SUSDAT
PubChem 1108211
ChemSpider 944337.0