Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70888397

Structure

InChI Key YYXXGEUJUGIQRT-UHFFFAOYSA-N
Smiles N#CC1=C(N=C(NCCOC)C(N=NC2=CC=CC=3C(=O)C=4C=CC=CC4C(=O)C23)=C1C)NCCOC
InChI
InChI=1/C27H26N6O4/c1-16-20(15-28)26(29-11-13-36-2)31-27(30-12-14-37-3)23(16)33-32-21-10-6-9-19-22(21)25(35)18-8-5-4-7-17(18)24(19)34/h4-10H,11-14H2,1-3H3,(H2,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N6O4
Molecular Weight 498.2
AlogP 3.99
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 141.29
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 73398-96-6
NORMAN SUSDAT
PubChem 166426