Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S38KW7L6HY
EPA CompTox DTXSID10222872

Structure

InChI Key YZKQBUWNKRTZQC-UHFFFAOYSA-N
Smiles O=N(=O)c1ccccc1NC1CCN(CC1)Cc1ccccc1
InChI
InChI=1S/C18H21N3O2/c22-21(23)18-9-5-4-8-17(18)19-16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3O2
Molecular Weight 311.16
AlogP 3.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 58.41
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 7255-89-2
NORMAN SUSDAT
FDA SRS S38KW7L6HY
PubChem 81675
ChemSpider 73698.0