Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3070046

Structure

InChI Key NYLRCVQCELLYNI-UHFFFAOYSA-N
Smiles CC(C)Nc1nc(nc(Nc2cc(Br)c(N)c3c2C(=O)c2c(cccc2)C3=O)n1)c1ccccc1
InChI
InChI=1S/C26H21BrN6O2/c1-13(2)29-25-31-24(14-8-4-3-5-9-14)32-26(33-25)30-18-12-17(27)21(28)20-19(18)22(34)15-10-6-7-11-16(15)23(20)35/h3-13H,28H2,1-2H3,(H2,29,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21Br1N6O2
Molecular Weight 528.09
AlogP 4.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 129.35
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 64086-95-9
NORMAN SUSDAT
PubChem 116538
ChemSpider 101489.0