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

Structure

InChI Key HMHHUUKFWXRLDZ-UHFFFAOYSA-N
Smiles Brc1cc2C(=O)C(Nc2c(Br)c1)=C1Nc2c(Br)cc(Br)cc2C(=O)O1
InChI
InChI=1S/C16H6Br4N2O3/c17-5-1-7-11(9(19)3-5)21-13(14(7)23)15-22-12-8(16(24)25-15)2-6(18)4-10(12)20/h1-4,21-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H6Br4N2O3
Molecular Weight 589.71
AlogP 5.8
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 67.43
Heavy Atoms 25.0

Cross References

Resources Reference
NORMAN SUSDAT