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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL349845
CHEMBL349845
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H20N2O3

Additional synonyms for CHEMBL349845 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)c1ccc(O)c(c1)C(=N)O
Standard InChI InChI=1S/C13H20N2O3/c1-13(2,3)15-7-11(17)8-4-5-10(16)9(6-8)1 ...
Download InChI
Standard InChI Key XJSJWMNGCFMVJB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL349845

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
252.3 252.1474 1.7 4 96.57 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 5 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.63 13.05 1.15 -1.48 1 18 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL349845. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XJSJWMNGCFMVJB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL349845



ACToR 25549-07-9 22560-59-4
BindingDB 50421727
IBM Patent System F99D5D2FDCDE67C6447D9BD57C6E6158
PubChem 161394
PubChem: Thomson Pharma 15268522

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