ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7681
CHEMBL7681
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H13NO3

Additional synonyms for CHEMBL7681 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1O)C2CNCCO2
Standard InChI InChI=1S/C10H13NO3/c12-8-2-1-7(5-9(8)13)10-6-11-3-4-14-10/h1 ...
Download InChI
Standard InChI Key GYJRRQRGZZEHEB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL7681

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
195.2 195.0895 0.76 1 61.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.57 8.47 .57 -.53 1 14 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL7681. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GYJRRQRGZZEHEB-UHFFFAOYSA-N
Wikipedia Sorbinil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7681



ACToR 54826-84-5
BindingDB 50000502
Nikkaji J185.677D
PubChem 3042920
SureChEMBL SCHEMBL17632965

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/GYJRRQRGZZEHEB-UHFFFAOYSA-N spacer
spacer