Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60889095

Structure

InChI Key DPRKJAQMHKISEQ-SSZFMOIBSA-N
Smiles CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)SC3=CC=CC=C3
InChI
InChI=1S/C14H15N5O3S2/c1-17-9-22-10-18(13(17)16-19(20)21)8-12-7-15-14(24-12)23-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/b16-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N5O3S2
Molecular Weight 365.06
AlogP 2.52
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 84.1
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 192439-46-6
NORMAN SUSDAT
PubChem 10981378
ChemSpider 23350202.0