RO 22-3581

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KQU6ES7DSS
EPA CompTox DTXSID50143259

Structure

InChI Key GAIQQJIMVVUTQN-UHFFFAOYSA-N
Smiles CC(=O)C1=CC=C(C=C1)N2C=CN=C2
InChI
InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N2O1
Molecular Weight 186.08
AlogP 2.07
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.89
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 10041-06-2
NORMAN SUSDAT
FDA SRS KQU6ES7DSS
PubChem 82316
ChemSpider 74287.0
CONTENTS