Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30939632

Structure

InChI Key ZEMLOQIZGNSWCX-UHFFFAOYSA-N
Smiles OC=1N=C(N=C(N)C1)CC=2C=CC=CC2
InChI
InChI=1/C11H11N3O/c12-9-7-11(15)14-10(13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N3O
Molecular Weight 201.09
AlogP 1.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 72.03
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 18280-58-5
NORMAN SUSDAT