ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451894
CHEMBL451894
Compound Name BENZO[D]OXAZOLE
ChEMBL Synonyms Benzo[D]Oxazole
Max Phase 0
Trade Names
Molecular Formula C7H5NO

Additional synonyms for CHEMBL451894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES o1cnc2ccccc12
Standard InChI InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Standard InChI Key BCMCBBGGLRIHSE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451894

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
119.1 119.0371 1.36 0 26.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.17 1.59 1.59 2 9 0.51

Structural Alerts

There are no structural alerts for CHEMBL451894

Compound Cross References

ChemSpider ChemSpider:BCMCBBGGLRIHSE-UHFFFAOYSA-N
Wikipedia Benzoxazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451894



ACToR 273-53-0
ChEBI 38814
eMolecules 534907
EPA CompTox Dashboard DTXSID8059768
FDA SRS J233Y1I55I
IBM Patent System 857F7C31D21791A37DB41DCB0EF8B87F
MolPort MolPort-001-758-075
Nikkaji J55.474J
NMRShiftDB 10016269
PubChem 9228
PubChem: Thomson Pharma 15321264
SureChEMBL SCHEMBL7903
ZINC ZINC000000404297

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