ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494039
CHEMBL494039
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N2O2

Additional synonyms for CHEMBL494039 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1cncn1C(C)c2ccccc2
Standard InChI InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13 ...
Download InChI
Standard InChI Key FHFZEKYDSVTYLL-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL494039

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
230.3 230.1055 2.03 4 44.12 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.9 9.26 3.28 .68 2 17 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL494039. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FHFZEKYDSVTYLL-UHFFFAOYSA-N
PubChem SID: 104171403
Wikipedia Metomidate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494039



ACToR 5377-20-8
eMolecules 1360405
EPA CompTox Dashboard DTXSID1048411
IBM Patent System 2362488FD5F7EA5FCDA775528A00AA59
Mcule MCULE-8337848254
MolPort MolPort-001-970-711
Nikkaji J7.978B
PubChem 21474
PubChem: Thomson Pharma 15220658
SureChEMBL SCHEMBL491910

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