N-(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXOANTHRYL)PROPIONAMIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70917797

Structure

InChI Key IJYAJCZEDGJGQT-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C=3C(=CC(Br)=C(N)C13)NC(=O)CC
InChI
InChI=1/C17H13BrN2O3/c1-2-12(21)20-11-7-10(18)15(19)14-13(11)16(22)8-5-3-4-6-9(8)17(14)23/h3-7H,2,19H2,1H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13BrN2O3
Molecular Weight 372.01
AlogP 3.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 92.75
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 93805-20-0
NORMAN SUSDAT
PubChem 5744141
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