Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20747329

Structure

InChI Key UOJGGFDIPKRVTP-UHFFFAOYSA-N
Smiles CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CCl)C
InChI
InChI=1S/C19H21ClN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9H,4-6,10H2,1-3H3,(H,21,22,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21Cl1N4O3
Molecular Weight 388.13
AlogP 3.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 89.87
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 1058653-74-9
NORMAN SUSDAT
PubChem 71314725
ChemSpider 29738257.0