Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20888923

Structure

InChI Key PXALOSRQFNJYSK-UHFFFAOYSA-N
Smiles CCOC(=O)NC1=CC(C=Nc2ccc(cc2C)N(CC)CC)C(C)=C(Cl)C1=O
InChI
InChI=1S/C22H28ClN3O3/c1-6-26(7-2)17-9-10-18(14(4)11-17)24-13-16-12-19(25-22(28)29-8-3)21(27)20(23)15(16)5/h9-13,16H,6-8H2,1-5H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28Cl1N3O3
Molecular Weight 417.18
AlogP 5.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 74.49
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 125630-94-6
NORMAN SUSDAT
PubChem 73557231
ChemSpider 2343199.0