Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6E87K64L4I
EPA CompTox DTXSID80237079

Structure

InChI Key IEODZSWSXNQPQL-UHFFFAOYSA-N
Smiles Cn1n(c(=O)c(N=O)c1C)c1ccccc1
InChI
InChI=1S/C11H11N3O2/c1-8-10(12-16)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N3O2
Molecular Weight 217.09
AlogP 1.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 56.36
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 885-11-0
NORMAN SUSDAT
FDA SRS 6E87K64L4I
PubChem 13443
ChemSpider 12868.0