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

Structure

InChI Key OGZYKGDEWBLSPP-UHFFFAOYSA-N
Smiles N#CC1=CC(Cl)=C(N=NC2=CC(OC)=C(N=NC=3SC(=NC3C=4C=CC=CC4)N(CC)CC)C=C2OC)C(Cl)=C1
InChI
InChI=1/C28H25Cl2N7O2S/c1-5-37(6-2)28-32-25(18-10-8-7-9-11-18)27(40-28)36-34-22-15-23(38-3)21(14-24(22)39-4)33-35-26-19(29)12-17(16-31)13-20(26)30/h7-15H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25Cl2N7O2S
Molecular Weight 593.12
AlogP 9.68
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 107.82
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 85392-15-0
NORMAN SUSDAT
PubChem 3020664