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

Structure

InChI Key QFWIRSVIYQGEPI-KBPBESRZSA-N
Smiles N2[C@H]3Cc1cc6OCOc6cc1[C@@H]2Cc4cc5OCOc5cc34
InChI
InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15N1O4
Molecular Weight 309.1
AlogP 2.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Polar Surface Area 48.95
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 4040-75-9
NORMAN SUSDAT
PubChem 11012304
ChemSpider 9187490.0