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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183772
CHEMBL3183772
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H15N

Additional synonyms for CHEMBL3183772 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC#N
Standard InChI InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
Standard InChI Key YSIMAPNUZAVQER-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183772

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
125.2 125.1204 2.87 5 23.79 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.72 2.72 0 9 0.52

Structural Alerts

There are 6 structural alerts for CHEMBL3183772. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YSIMAPNUZAVQER-UHFFFAOYSA-N
PubChem SID: 144212863

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183772



ACToR 124-12-9 68648-31-7
eMolecules 480311
EPA CompTox Dashboard DTXSID1047655
FDA SRS D6646V87PY
IBM Patent System 6C7BA84F103D96D3959293A4E103A9CA
Mcule MCULE-3399476727
MolPort MolPort-001-783-812
Nikkaji J43.449C
PubChem 31286
PubChem: Thomson Pharma 14867241
SureChEMBL SCHEMBL441
ZINC ZINC000001686986

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