Structure

InChI Key QQBDLJCYGRGAKP-FOCLMDBBSA-N
Smile O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChI
InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10N2O6
Molecular Weight 302.24
AlogP 2.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 139.78
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Spondylitis, Ankylosing 2 D013167 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 15722-48-2
ChEMBL CHEMBL425
DrugBank DB01250
FDA SRS ULS5I8J03O
Human Metabolome Database HMDB0015380
KEGG C07323
SureChEMBL SCHEMBL25118
ZINC ZINC000003812865