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67999-53-5 molecular structure
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(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

ChemBase ID: 31576
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
[C@H]1([C@@H]2C=C[C@@H](C1)C2)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1C[C@H]2C[C@H]1C=C2
InChI:
InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)/t5-,6+,7+/m1/s1
InChIKey:
FYGUSUBEMUKACF-VQVTYTSYSA-N

Cite this record

CBID:31576 http://www.chembase.cn/molecule-31576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
IUPAC Traditional name
(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Synonyms
(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-67999-53-5
rac-(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CAS Number
67999-53-5
MDL Number
MFCD00213362
MFCD09802331
PubChem SID
160994883
PubChem CID
12268635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12268635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5561824  H Acceptors
H Donor LogD (pH = 5.5) 0.2044758 
LogD (pH = 7.4) -1.569031  Log P 1.1939784 
Molar Refractivity 37.6565 cm3 Polarizability 14.291222 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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