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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1305603
CHEMBL1305603
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13ClN2O3

Additional synonyms for CHEMBL1305603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCCc3ccccc23
Standard InChI InChI=1S/C16H13ClN2O3/c17-13-8-7-12(10-15(13)19(21)22)16(20) ...
Download InChI
Standard InChI Key VRUKRPGVZMRSGZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1305603

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
316.7 316.0615 3.84 2 63.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.11 4.11 2 22 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL1305603. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VRUKRPGVZMRSGZ-UHFFFAOYSA-N
PubChem SID: 49644447

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1305603



eMolecules 651380
Mcule MCULE-3284860743
MolPort MolPort-000-214-609
PubChem 711286
ZINC ZINC000000102881

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