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(3a,4,5,6,7,7a-13C6)-1,3-benzoxazole
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ChemBase ID:
134617
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Molecular Formular:
C7H5NO
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Molecular Mass:
125.07662903
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Monoisotopic Mass:
125.05724281
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SMILES and InChIs
SMILES:
c1n[13c]2[13cH][13cH][13cH][13cH][13c]2o1
Canonical SMILES:
[13cH]1[13cH][13cH][13c]2[13c]([13cH]1)ocn2
InChI:
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/i1+1,2+1,3+1,4+1,6+1,7+1
InChIKey:
BCMCBBGGLRIHSE-ZFJHNFROSA-N
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Cite this record
CBID:134617 http://www.chembase.cn/molecule-134617.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3a,4,5,6,7,7a-13C6)-1,3-benzoxazole
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IUPAC Traditional name
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(3a,4,5,6,7,7a-13C6)-1,3-benzoxazole
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Synonyms
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Benz-13C6-oxazole
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苯并-13C6-噁唑
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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
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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1.3198636
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LogD (pH = 7.4)
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1.3198653
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Log P
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1.3198655
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Molar Refractivity
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32.7231 cm3
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Polarizability
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13.840877 Å3
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Polar Surface Area
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26.03 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
595772
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent