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(2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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ChemBase ID:
307813
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Molecular Formular:
C12H15NO3
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Molecular Mass:
221.2524
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Monoisotopic Mass:
221.10519335
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SMILES and InChIs
SMILES:
C(=O)([C@@H]1C2C=CC([C@H]1C(=O)O)C2)NC1CC1
Canonical SMILES:
O=C([C@@H]1C2C=CC([C@H]1C(=O)O)C2)NC1CC1
InChI:
InChI=1S/C12H15NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h1-2,6-10H,3-5H2,(H,13,14)(H,15,16)/t6?,7?,9-,10-/m1/s1
InChIKey:
OGHNPVDTJDFRAC-DEWLHEKISA-N
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Cite this record
CBID:307813 http://www.chembase.cn/molecule-307813.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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IUPAC Traditional name
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(2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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Synonyms
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rac-(2R,3R)-3-[(cyclopropylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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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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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.88345957
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LogD (pH = 7.4)
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-2.6307037
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Log P
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0.29902098
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Molar Refractivity
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57.8265 cm3
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Polarizability
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22.173958 Å3
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Polar Surface Area
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66.4 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent