Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40887276

Structure

InChI Key WJILYNHHWNITTM-UHFFFAOYSA-N
Smiles O=C(OCC)C1=NN(C(=O)C1N=NC=2C=CC=CC2[N+](=O)[O-])C=3C=CC=CC3
InChI
InChI=1/C18H15N5O5/c1-2-28-18(25)16-15(17(24)22(21-16)12-8-4-3-5-9-12)20-19-13-10-6-7-11-14(13)23(26)27/h3-11,15H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N5O5
Molecular Weight 381.11
AlogP 3.01
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 126.83
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68213-91-2
NORMAN SUSDAT
PubChem 20844413