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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230309
CHEMBL1230309
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H6N2

Additional synonyms for CHEMBL1230309 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c[nH]cn1
Standard InChI InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
Standard InChI Key XLSZMDLNRCVEIJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1230309

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
82.1 82.0531 0.72 0 28.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.68 .31 -.36 1 6 0.49

Structural Alerts

There are no structural alerts for CHEMBL1230309

Compound Cross References

ChemSpider ChemSpider:XLSZMDLNRCVEIJ-UHFFFAOYSA-N
PubChem SID: 144208246 SID: 17389237 SID: 49731980

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230309



ACToR 163498-05-3
Brenda 112749 16907
ChEBI 40035
ChemicalBook CB5424070
DrugBank DB03385
eMolecules 6871865 487834
EPA CompTox Dashboard DTXSID9025617
FDA SRS Q64GF9FV4I
IBM Patent System 327A792C9E6D386353226EFD4406D28B 21BFBAD87ADF4DE029CC451C75471C73 52749CA9B37FD40904988B4C43D4666E 282791A78C9CEFFF9FD002921976558D BFF38844724BD4618A96E5D46620E1BA
KEGG Ligand C19262
Mcule MCULE-9375719449
MolPort MolPort-001-770-273 MolPort-003-811-798
Nikkaji J43.099D
NMRShiftDB 20035833 20026185
PDBe 4MZ
PubChem 13195
PubChem: Thomson Pharma 15339057 15114418
SureChEMBL SCHEMBL2513
ZINC ZINC000008283845

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