Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1S67W8BOU3
EPA CompTox DTXSID7058127

Structure

InChI Key APJLTUBHYCOZJI-UHFFFAOYSA-N
Smiles Cc1nn(C)c(C(OC(=O)C(C)(C)C)=C(C#N)c2ccc(cc2)C(C)(C)C)c1C
InChI
InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N3O2
Molecular Weight 393.24
AlogP 5.32
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 67.91
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 560121-52-0
NORMAN SUSDAT
FDA SRS 1S67W8BOU3
PubChem 66781246
ChemSpider 9649703.0