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(2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
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ChemBase ID:
79949
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Molecular Formular:
C9H10O4
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Molecular Mass:
182.1733
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Monoisotopic Mass:
182.0579088
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SMILES and InChIs
SMILES:
O=C([C@@H]1[C@H](C2C=CC1C2)C(=O)O)O
Canonical SMILES:
OC(=O)[C@H]1C2C=CC([C@@H]1C(=O)O)C2
InChI:
InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4?,5?,6-,7-/m0/s1
InChIKey:
NIDNOXCRFUCAKQ-FTDRKVFOSA-N
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Cite this record
CBID:79949 http://www.chembase.cn/molecule-79949.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
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IUPAC Traditional name
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(2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
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Synonyms
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bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic 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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3.7430499
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.5165888
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LogD (pH = 7.4)
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-4.4849815
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Log P
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0.41672298
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Molar Refractivity
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43.8964 cm3
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Polarizability
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16.756788 Å3
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Polar Surface Area
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74.6 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent