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N-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
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ChemBase ID:
91794
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Molecular Formular:
C8H15NO6
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Molecular Mass:
221.2078
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Monoisotopic Mass:
221.08993721
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SMILES and InChIs
SMILES:
OC[C@@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O)O
Canonical SMILES:
O=C[C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)NC(=O)C
InChI:
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7+,8+/m0/s1
InChIKey:
MBLBDJOUHNCFQT-RULNZFCNSA-N
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Cite this record
CBID:91794 http://www.chembase.cn/molecule-91794.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
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IUPAC Traditional name
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N-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
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Synonyms
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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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11.564821
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-3.8563962
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LogD (pH = 7.4)
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-3.8564246
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Log P
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-3.8563957
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Molar Refractivity
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48.4469 cm3
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Polarizability
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19.496147 Å3
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Polar Surface Area
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127.09 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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160-161°C
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Show
data source
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Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent