Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X6087GEB2P
EPA CompTox DTXSID6044517

Structure

InChI Key FMKMKBLHMONXJM-UHFFFAOYSA-N
Smiles Cc1nn(c(N)c1)c1ccccc1
InChI
InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N3
Molecular Weight 173.1
AlogP 1.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.84
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1131-18-6
NORMAN SUSDAT
FDA SRS X6087GEB2P
PubChem 70801
ChemSpider 63966.0