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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970635
CHEMBL1970635
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H18O3

Additional synonyms for CHEMBL1970635 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cc(O)c2CCCC(=O)c2c1O
Standard InChI InChI=1S/C14H18O3/c1-14(2,3)9-7-11(16)8-5-4-6-10(15)12(8)13( ...
Download InChI
Standard InChI Key ISZCOYNVAICHNE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970635

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
234.3 234.1256 2.91 0 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.17 - 2.56 2.55 1 17 0.68

Structural Alerts

There are 4 structural alerts for CHEMBL1970635. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISZCOYNVAICHNE-UHFFFAOYSA-N
PubChem SID: 492002

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970635



PubChem 361592
ZINC ZINC000005714753

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