ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1956579
CHEMBL1956579
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H7NO2

Additional synonyms for CHEMBL1956579 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O\N=C\1/Oc2ccccc2C=C1
Standard InChI InChI=1S/C9H7NO2/c11-10-9-6-5-7-3-1-2-4-8(7)12-9/h1-6,11H/b1 ...
Download InChI
Standard InChI Key QIRWWZNGZWYHHM-KTKRTIGZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1956579

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
161.2 161.0477 1.72 0 45.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.65 - 1.69 1.69 2 12 0.47

Structural Alerts

There are 6 structural alerts for CHEMBL1956579. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QIRWWZNGZWYHHM-KTKRTIGZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1956579



BindingDB 50366035
PubChem 6537802
ZINC ZINC000005045449

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