Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867086

Structure

InChI Key VJLXPIHJIADFRF-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(OC)C=C1OC)C(N=NC=2C=CC=CC2C3=NC(=NO3)C=4C=CC=CC4)C(=O)C
InChI
InChI=1/C26H23N5O5/c1-16(32)23(25(33)27-21-14-13-18(34-2)15-22(21)35-3)30-29-20-12-8-7-11-19(20)26-28-24(31-36-26)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H,27,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23N5O5
Molecular Weight 485.17
AlogP 5.75
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 131.76
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 64611-92-3
NORMAN SUSDAT
PubChem 115840