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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1341090
CHEMBL1341090
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H4N4

Additional synonyms for CHEMBL1341090 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=C(C#N)C#N)CC#N
Standard InChI InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
Standard InChI Key BNHGNFYPZNDLAF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1341090

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
132.1 132.0436 0.16 1 97.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.4 -.4 0 10 0.51

Structural Alerts

There are 5 structural alerts for CHEMBL1341090. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BNHGNFYPZNDLAF-UHFFFAOYSA-N
PubChem SID: 11532890

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1341090



ACToR 868-54-2
eMolecules 477265
EPA CompTox Dashboard DTXSID80235813
FDA SRS OC6G895YHN
IBM Patent System 178C29D09EA75E6BB44B69FEF6C6A949
Mcule MCULE-7295414780
MolPort MolPort-000-331-934
Nikkaji J87.374H
NMRShiftDB 20045218
PubChem 13356
PubChem: Thomson Pharma 14842923
SureChEMBL SCHEMBL1003872
ZINC ZINC000017316710

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