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4-chloro-6-nitroso(1,2,3,4,5,6-13C6)benzene-1,3-diol
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ChemBase ID:
164411
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Molecular Formular:
C6H4ClNO3
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Molecular Mass:
179.50978903
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Monoisotopic Mass:
179.0080997
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SMILES and InChIs
SMILES:
[13c]1([13cH][13c]([13c]([13cH][13c]1O)O)Cl)N=O
Canonical SMILES:
O=N[13c]1[13cH][13c](Cl)[13c]([13cH][13c]1O)O
InChI:
InChI=1S/C6H4ClNO3/c7-3-1-4(8-11)6(10)2-5(3)9/h1-2,9-10H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
JVTXZVVELSONAM-IDEBNGHGSA-N
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Cite this record
CBID:164411 http://www.chembase.cn/molecule-164411.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-chloro-6-nitroso(1,2,3,4,5,6-13C6)benzene-1,3-diol
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IUPAC Traditional name
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4-chloro-6-nitroso(1,2,3,4,5,6-13C6)benzene-1,3-diol
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Synonyms
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4-Chloro-6-nitroso-1,3-benzenediol-1,2,3,4,5,6-13C6
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4-Chloro-6-nitrosoresorcinol-13C6
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.7563376
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.0245755
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LogD (pH = 7.4)
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1.2540871
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Log P
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2.047868
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Molar Refractivity
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40.398 cm3
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Polarizability
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14.615594 Å3
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Polar Surface Area
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69.89 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent