Molecule

ID:75811

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11+
InChIKey
RVLAXPQGTRTHEV-PHIMTYICSA-N
Canonic Smiles
CCCCC[C@@H]1CC[C@@H](CC1)C(=O)O
Isomeric Smiles
O=C([C@@H]1CC[C@@H](CC1)CCCCC)O
Calculated Properties
JChem
Acid pKa
4.823076
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1962016
LogD (pH = 7.4)
1.4233049
Log P
3.9554503
Molar Refractivity
56.7985
Polarizability
22.611057
Polar Surface Area
37.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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