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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL314871
CHEMBL314871
Compound Name BENZO[D]ISOXAZOLE
ChEMBL Synonyms 1,2-Benzisoxazole | Benzo[D]Isoxazole
Max Phase 0
Trade Names
Molecular Formula C7H5NO

Additional synonyms for CHEMBL314871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES o1ncc2ccccc12
Standard InChI InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
Standard InChI Key KTZQTRPPVKQPFO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL314871

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 1.48 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
- - 2.03 2.03 2 9 0.52

Structural Alerts

There are no structural alerts for CHEMBL314871

Compound Cross References

ChemSpider ChemSpider:KTZQTRPPVKQPFO-UHFFFAOYSA-N
Wikipedia Benzisoxazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL314871



ACToR 271-95-4
ChEBI 51554
eMolecules 479599
EPA CompTox Dashboard DTXSID20181567
IBM Patent System 71CC8778EE73597881E2FA1442BB4ECA
Mcule MCULE-9569919242
MolPort MolPort-002-070-260
Nikkaji J193.695F
NMRShiftDB 10016248
PDBe 0R1
PubChem 71073
PubChem: Thomson Pharma 15264774
SureChEMBL SCHEMBL8438
ZINC ZINC000004521187

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