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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453194
CHEMBL453194
Compound Name CYCLOHEPTANE
ChEMBL Synonyms Cycloheptane
Max Phase 0
Trade Names
Molecular Formula C7H14

Additional synonyms for CHEMBL453194 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CCCCCC1
Standard InChI InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
Standard InChI Key DMEGYFMYUHOHGS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL453194

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
98.2 98.1096 3.19 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.69 3.69 0 7 0.41

Structural Alerts

There are no structural alerts for CHEMBL453194

Compound Cross References

ChemSpider ChemSpider:DMEGYFMYUHOHGS-UHFFFAOYSA-N
Wikipedia Cycloheptane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453194



ACToR 291-64-5
Brenda 125485
eMolecules 494953
EPA CompTox Dashboard DTXSID0074269
FDA SRS VTZ53P34JA
IBM Patent System 040DFDC0883768E36AE848A11E4F9E54
Mcule MCULE-5257270866
MolPort MolPort-003-929-267
Nikkaji J43.272E
NMRShiftDB 10812
PubChem 9265
PubChem: Thomson Pharma 16935294
SureChEMBL SCHEMBL8198
ZINC ZINC000044307996

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