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

Structure

InChI Key NMMAFYSZGOFZCM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c2ccccc2c3ccc4cccc5ccc1c3c45
InChI
InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H11N1O2
Molecular Weight 297.08
AlogP 5.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 63041-90-7
NORMAN SUSDAT