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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3188202
CHEMBL3188202
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H11NO2

Additional synonyms for CHEMBL3188202 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCON=O
Standard InChI InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
Standard InChI Key CSDTZUBPSYWZDX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3188202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
117.2 117.079 1.87 5 38.66 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.24 2.24 0 8 0.31

Structural Alerts

There are 10 structural alerts for CHEMBL3188202. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CSDTZUBPSYWZDX-UHFFFAOYSA-N
PubChem SID: 144210096

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3188202



ACToR 463-04-7
ChEBI 55344
DrugBank DB01612
eMolecules 975978
EPA CompTox Dashboard DTXSID3024522
FDA SRS H2HUX79FYK
Human Metabolome Database HMDB0015550
IBM Patent System B24E005FA638591B5E2AB402AC329C62
Mcule MCULE-8065075083
MolPort MolPort-001-783-773
Nikkaji J95.753D
PubChem 10026
PubChem: Thomson Pharma 15194387
SureChEMBL SCHEMBL34065
ZINC ZINC000020230701

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