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[(2,3,4,5,6-pentahydroxyhexyl)oxy]phosphonic acid barium dihydride
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ChemBase ID:
132149
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Molecular Formular:
C6H15BaO9P
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Molecular Mass:
399.478661
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Monoisotopic Mass:
399.95061569
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SMILES and InChIs
SMILES:
C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O.[Ba]
Canonical SMILES:
OCC(C(C(C(COP(=O)(O)O)O)O)O)O.[Ba]
InChI:
InChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);
InChIKey:
KLOZMRSGXFMNFI-UHFFFAOYSA-N
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Cite this record
CBID:132149 http://www.chembase.cn/molecule-132149.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2,3,4,5,6-pentahydroxyhexyl)oxy]phosphonic acid barium dihydride
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IUPAC Traditional name
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(2,3,4,5,6-pentahydroxyhexyl)oxyphosphonic acid barium dihydride
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Synonyms
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D-Mannitol 1-phosphate barium salt
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CAS Number
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MDL 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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1.4919441
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H Acceptors
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8
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H Donor
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7
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LogD (pH = 5.5)
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-6.259634
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LogD (pH = 7.4)
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-7.1519256
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Log P
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-3.8535848
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Molar Refractivity
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49.2765 cm3
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Polarizability
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20.401186 Å3
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Polar Surface Area
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167.91 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent