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26082-22-4 molecular structure
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2-(adamantan-2-yl)acetic acid

ChemBase ID: 310846
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
C12C(C3CC(C1)CC(C2)C3)CC(=O)O
Canonical SMILES:
OC(=O)CC1C2CC3CC1CC(C2)C3
InChI:
InChI=1S/C12H18O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,13,14)
InChIKey:
KVBKBENCOHRLFW-UHFFFAOYSA-N

Cite this record

CBID:310846 http://www.chembase.cn/molecule-310846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(adamantan-2-yl)acetic acid
IUPAC Traditional name
adamantan-2-ylacetic acid
Synonyms
2-adamantylacetic acid
CAS Number
26082-22-4
MDL Number
MFCD00193109

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5054072  LogD (pH = 7.4) -0.27004626 
Log P 2.2993824  Molar Refractivity 53.011 cm3
Polarizability 21.160091 Å3 Polar Surface Area 37.3 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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