Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HXB8JN17JU
EPA CompTox DTXSID90201145

Structure

InChI Key KNRVAYVZVIKHHL-UHFFFAOYSA-N
Smiles COc1cc(N)c(C)cc1N
InChI
InChI=1S/C8H12N2O/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2O1
Molecular Weight 152.09
AlogP 1.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 61.27
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5307-00-6
NORMAN SUSDAT
FDA SRS HXB8JN17JU