Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DU4PCE8X72
EPA CompTox DTXSID00199862

Structure

InChI Key IRTZMJWVZQYURE-UHFFFAOYSA-N
Smiles c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
InChI
InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O3
Molecular Weight 263.13
AlogP 0.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 60.93
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 519-65-3
NORMAN SUSDAT
FDA SRS DU4PCE8X72
PubChem 68214
ChemSpider 61521.0