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

Structure

InChI Key JAHADAZIDZMHOP-UHFFFAOYSA-N
Smiles Nc1ccc(cc1[N+]([O-])=O)C#N
InChI
InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N3O2
Molecular Weight 163.04
AlogP 1.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 92.95
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6393-40-4
NORMAN SUSDAT