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164256186 molecular structure
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2-{[(2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid

ChemBase ID: 200276
Molecular Formular: C11H13NO6
Molecular Mass: 255.22402
Monoisotopic Mass: 255.07428714
SMILES and InChIs

SMILES:
C1(=CNC(CC(=O)O)C(=O)O)C(=O)CCCC1=O
Canonical SMILES:
OC(=O)CC(C(=O)O)NC=C1C(=O)CCCC1=O
InChI:
InChI=1S/C11H13NO6/c13-8-2-1-3-9(14)6(8)5-12-7(11(17)18)4-10(15)16/h5,7,12H,1-4H2,(H,15,16)(H,17,18)
InChIKey:
MVCZOJHWMPOIJG-UHFFFAOYSA-N

Cite this record

CBID:200276 http://www.chembase.cn/molecule-200276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
IUPAC Traditional name
2-{[(2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
PubChem SID
164256186
PubChem CID
2848131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2848131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6918788  H Acceptors
H Donor LogD (pH = 5.5) -2.2896821 
LogD (pH = 7.4) -5.44914  Log P -0.1178588 
Molar Refractivity 58.3422 cm3 Polarizability 22.581194 Å3
Polar Surface Area 120.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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