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1-(2-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
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ChemBase ID:
113186
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Molecular Formular:
C12H14N2O6S
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Molecular Mass:
314.31436
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Monoisotopic Mass:
314.05725718
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1c([N+](=O)[O-])cccc1
Canonical SMILES:
OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H14N2O6S/c15-12(16)10-6-3-4-8-13(10)21(19,20)11-7-2-1-5-9(11)14(17)18/h1-2,5,7,10H,3-4,6,8H2,(H,15,16)
InChIKey:
HBPKKCWUSYDGFM-UHFFFAOYSA-N
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Cite this record
CBID:113186 http://www.chembase.cn/molecule-113186.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
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IUPAC Traditional name
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1-(2-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
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Synonyms
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1-[(2-Nitrophenyl)sulfonyl]piperidine-2-carboxylic acid
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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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2.5531938
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-1.3395185
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LogD (pH = 7.4)
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-2.0021288
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Log P
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1.5069187
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Molar Refractivity
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73.3059 cm3
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Polarizability
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28.51943 Å3
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Polar Surface Area
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120.5 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent