Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20960435

Structure

InChI Key JRXLILGOSVVPCW-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1N=C(N(C1)CC(O)C)C
InChI
InChI=1/C7H11N3O3/c1-5(11)3-9-4-7(10(12)13)8-6(9)2/h4-5,11H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12N3O3
Molecular Weight 185.08
AlogP 0.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 81.19
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39893-64-6
NORMAN SUSDAT
PubChem 11970493