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

Structure

InChI Key YFTGOBNOJKXZJC-UHFFFAOYSA-N
Smiles OC(=O)c1[nH]c2cc(O)c(O)cc2c1
InChI
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O4
Molecular Weight 193.04
AlogP 1.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 93.55
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4790-08-3
NORMAN SUSDAT