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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL311617
CHEMBL311617
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H12N

Additional synonyms for CHEMBL311617 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[n+]1ccc(cc1)c2ccccc2
Standard InChI InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H ...
Download InChI
Standard InChI Key FMGYKKMPNATWHP-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL311617. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL311617

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
170.2 170.097 2.95 1 3.88 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .46 3.25 3.25 2 13 0.58

Compound Cross References

ChemSpider ChemSpider:FMGYKKMPNATWHP-UHFFFAOYSA-N
Wikipedia MPP%2B

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL311617



ACToR 48134-75-4
BindingDB 81945
ChEBI 641
FDA SRS R865A5OY8J
Guide to Pharmacology 4568
IBM Patent System 4771859790B810407AFC77D1A7AE44DF
KEGG Ligand C11310
Nikkaji J21.572D
PubChem 39484
PubChem: Thomson Pharma 15321888
SureChEMBL SCHEMBL37321
ZINC ZINC00967769

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