Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067352

Structure

InChI Key HLWYHLPFIFQUDD-UHFFFAOYSA-N
Smiles CCn1/c(=CC(=C2C(=O)N(CCOC)C(=O)N(CCOC)C2=O)C)/sc2ccc3ccccc3c12
InChI
InChI=1S/C26H29N3O5S/c1-5-27-21(35-20-11-10-18-8-6-7-9-19(18)23(20)27)16-17(2)22-24(30)28(12-14-33-3)26(32)29(25(22)31)13-15-34-4/h6-11,16H,5,12-15H2,1-4H3/b21-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N3O5S1
Molecular Weight 495.18
AlogP 4.01
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 79.39
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 27969-53-5
NORMAN SUSDAT
PubChem 119763
ChemSpider 4942675.0