1-AMINO-4-BROMO-9,10-DIOXO-9,10-DIHYDRO-ANTHRACENE-2-CARBOXYLIC ACID

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

Structure

InChI Key LFKLTGPCMCEKPE-UHFFFAOYSA-N
Smiles Nc1c(cc(Br)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
InChI
InChI=1S/C15H8BrNO4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H8Br1N1O4
Molecular Weight 344.96
AlogP 2.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 97.46
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 6363-90-2
NORMAN SUSDAT
CONTENTS