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

Structure

InChI Key AUEOHSUMWXAPBX-UHFFFAOYSA-N
Smiles OCCN(CCO)c1nc(nc2ccccc12)c3oc(cc3)[N+]([O-])=O
InChI
InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N4O5
Molecular Weight 344.11
AlogP 1.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 125.76
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 5055-20-9
NORMAN SUSDAT