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cobalt(2+) ion bis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate)
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ChemBase ID:
106711
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Molecular Formular:
C16H30CoO14
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Molecular Mass:
505.3342
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Monoisotopic Mass:
505.09675064
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SMILES and InChIs
SMILES:
[Co+2].CCC(O)(C(O)C(O)C(O)CO)C(=O)[O-].CCC(O)(C(O)C(O)C(O)CO)C(=O)[O-]
Canonical SMILES:
OCC(C(C(C(C(=O)[O-])(CC)O)O)O)O.OCC(C(C(C(C(=O)[O-])(CC)O)O)O)O.[Co+2]
InChI:
InChI=1S/2C8H16O7.Co/c2*1-2-8(15,7(13)14)6(12)5(11)4(10)3-9;/h2*4-6,9-12,15H,2-3H2,1H3,(H,13,14);/q;;+2/p-2
InChIKey:
DILUUGGORCMUNQ-UHFFFAOYSA-L
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Cite this record
CBID:106711 http://www.chembase.cn/molecule-106711.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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cobalt(2+) ion bis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate)
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IUPAC Traditional name
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cobalt(2+) bis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate)
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.560652
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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-4.38775
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LogD (pH = 7.4)
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-5.810829
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Log P
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-2.454456
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Molar Refractivity
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58.3454 cm3
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Polarizability
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19.283978 Å3
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Polar Surface Area
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141.28 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent