Synonyms
Status
Molecule Category Free-form
ATC N04BA04
UNII M30686U4X4
EPA CompTox DTXSID9048433

Structure

InChI Key XBBDACCLCFWBSI-ZETCQYMHSA-N
Smiles COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChI
InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13NO4
Molecular Weight 211.22
AlogP 0.14
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 92.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Related Entries

Cross References

Resources Reference
CAS NUMBER 7101-51-1
ChEBI 134880
ChEMBL CHEMBL1328898
DrugBank DB13313
DrugCentral 1673
FDA SRS M30686U4X4
PubChem 23497
SureChEMBL SCHEMBL34004
ZINC ZINC000019861870