Structure

InChI Key DRTQHJPVMGBUCF-XVFCMESISA-N
Smile O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O6
Molecular Weight 244.2
AlogP -2.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 124.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lung Neoplasms 3 D008175 ClinicalTrials
Bipolar Disorder 2 D001714 ClinicalTrials

Related Entries

Scaffolds

Salt
UNKNOWN

Cross References

Resources Reference
CAS NUMBER 58-96-8
ChEBI 16704
ChEMBL CHEMBL100259
DrugBank DB02745
EPA CompTox DTXSID40891555
FDA SRS WHI7HQ7H85
Human Metabolome Database HMDB0000296
Guide to Pharmacology 4566
KEGG C00299
PDB URI
PharmGKB PA130230921
PubChem 6029
SureChEMBL SCHEMBL20667
ZINC ZINC000002583633