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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3561645
CHEMBL3561645
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H10N2

Additional synonyms for CHEMBL3561645 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1ccncc1
Standard InChI InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
Standard InChI Key VHYFNPMBLIVWCW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3561645

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
122.2 122.0844 1.15 1 16.13 BASE


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
- 9.52 1.34 -.63 1 9 0.56

Structural Alerts

There are no structural alerts for CHEMBL3561645

Compound Cross References

ChemSpider ChemSpider:VHYFNPMBLIVWCW-UHFFFAOYSA-N
PubChem SID: 144212501

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3561645



ACToR 1122-58-3
ChemicalBook CB9852862
eMolecules 478152
EPA CompTox Dashboard DTXSID0044369
FDA SRS PFP1R6P0S8
IBM Patent System 6AEAE5A0E4BC97409685E76E1A5897EB
Mcule MCULE-5670112337
MolPort MolPort-000-154-749
Nikkaji J1.582.952D J31.394G
NMRShiftDB 20027703
PDBe JGD
PubChem 14284
PubChem: Thomson Pharma 14818167
SureChEMBL SCHEMBL189
ZINC ZINC000019075763

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