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17202-56-1 molecular structure
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spiro[2.3]hexane-1-carboxylic acid

ChemBase ID: 91416
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
OC(=O)C1CC21CCC2
Canonical SMILES:
OC(=O)C1CC21CCC2
InChI:
InChI=1S/C7H10O2/c8-6(9)5-4-7(5)2-1-3-7/h5H,1-4H2,(H,8,9)
InChIKey:
VVSCGNLRDCLHAN-UHFFFAOYSA-N

Cite this record

CBID:91416 http://www.chembase.cn/molecule-91416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
spiro[2.3]hexane-1-carboxylic acid
IUPAC Traditional name
spiro[2.3]hexane-1-carboxylic acid
Synonyms
Spiro[2.3]hexane-1-carboxylic acid
CAS Number
17202-56-1
MDL Number
MFCD04038994
PubChem SID
162078115
PubChem CID
4642003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4642003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.532502  H Acceptors
H Donor LogD (pH = 5.5) 0.11360093 
LogD (pH = 7.4) -1.658156  Log P 1.1243595 
Molar Refractivity 31.8654 cm3 Polarizability 12.707718 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.033 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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