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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3184604
CHEMBL3184604
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H12N2O4

Additional synonyms for CHEMBL3184604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NC(CCC(=O)N)C(=O)O
Standard InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2, ...
Download InChI
Standard InChI Key KSMRODHGGIIXDV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3184604

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
188.2 188.0797 -1.16 5 109.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.52 - -2.63 -6.26 0 13 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL3184604. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KSMRODHGGIIXDV-UHFFFAOYSA-N
PubChem SID: 144206944 SID: 170465810

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3184604



ACToR 2490-97-3
ChEBI 73685
eMolecules 6759350 31264526
EPA CompTox Dashboard DTXSID2048959
Human Metabolome Database HMDB0006029
IBM Patent System CCE95ABEC33DDF5DCC1580614A1375AB
Mcule MCULE-1934887222
Metabolights MTBLC73685
MolPort MolPort-004-318-907
NMRShiftDB 20246939
PubChem 25561
PubChem: Thomson Pharma 16386351
SureChEMBL SCHEMBL287577

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