OXAPYRAZON

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9XE605N8LB

Structure

InChI Key STRWSXFFEZIFCO-NVNXTCNLSA-N
Smiles OC(=O)C(=O)NC1=C(Br)C(=O)N(N=C1)c2ccccc2
InChI
InChI=1S/C12H8BrN3O4/c13-9-8(15-10(17)12(19)20)6-14-16(11(9)18)7-4-2-1-3-5-7/h1-6,9H,(H,19,20)/b15-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Br1N3O4
Molecular Weight 336.97
AlogP 0.83
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 99.4
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 4489-31-0
NORMAN SUSDAT
FDA SRS 9XE605N8LB
CONTENTS