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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182970
CHEMBL3182970
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12N2

Additional synonyms for CHEMBL3182970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C#N)C(C)(C)C#N
Standard InChI InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3
Standard InChI Key ZVQXQPNJHRNGID-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182970

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
136.2 136.1 2.09 1 47.58 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .68 .68 0 10 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL3182970. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZVQXQPNJHRNGID-UHFFFAOYSA-N
PubChem SID: 144207771

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182970



ACToR 3333-52-6
eMolecules 1124793
EPA CompTox Dashboard DTXSID0026125
FDA SRS 116XMU2GHK
IBM Patent System 40C0702037E9AED0D4AE85D6875E42E4
Mcule MCULE-8159947270
MolPort MolPort-001-846-852
Nikkaji J48.683C
NMRShiftDB 20201339
PubChem 18745
PubChem: Thomson Pharma 17426047
SureChEMBL SCHEMBL576290
ZINC ZINC000000388905

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