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

Structure

InChI Key AEPJWPTWMHUKLG-UHFFFAOYSA-N
Smiles Oc1cc(Oc2ccccc2C#N)ncn1
InChI
InChI=1S/C11H7N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h1-5,7H,(H,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7N3O2
Molecular Weight 213.05
AlogP 1.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 79.03
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 240802-59-9
NORMAN SUSDAT
ChemSpider 28184901.0