Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DZ3TXH2YBX
EPA CompTox DTXSID7066271

Structure

InChI Key YNSMMVQJQULRFZ-UHFFFAOYSA-N
Smiles Nc1c(OCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C16H13NO5/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N1O5
Molecular Weight 299.08
AlogP 1.12
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 109.85
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 17869-07-7
NORMAN SUSDAT
FDA SRS DZ3TXH2YBX
PubChem 87341
ChemSpider 78785.0