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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121987
CHEMBL121987
Compound Name ACYLFULVENE
ChEMBL Synonyms (-)-Acylfulvene | Acylfulvene
Max Phase 0
Trade Names
Molecular Formula C14H16O2

Additional synonyms for CHEMBL121987 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
Standard InChI InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(1 ...
Download InChI
Standard InChI Key HLAKJNQXUARACO-ZDUSSCGKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL121987

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
216.3 216.115 2.02 0 37.29 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.53 - 2.04 2.04 0 16 0.67

Structural Alerts

There are 3 structural alerts for CHEMBL121987. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HLAKJNQXUARACO-ZDUSSCGKSA-N
PubChem SID: 496523
Wikipedia Acylfulvene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121987



BindingDB 50410833
Brenda 62865 83994
EPA CompTox Dashboard DTXSID30327131
Nikkaji J707.014D
PubChem 365701
PubChem: Thomson Pharma 15195854
SureChEMBL SCHEMBL17168188
ZINC ZINC000003926359

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