Molecule

ID:31491

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9-5-3-6-11(10(9)2)15-8-4-7-12(13)14/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
InChIKey
UCSFUDMEDAWBOJ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(OCCCC(=O)O)cccc1C
Isomeric Smiles
c1(c(OCCCC(=O)O)cccc1C)C
Calculated Properties
JChem
Acid pKa
4.6043134
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8994145
LogD (pH = 7.4)
0.123263
Log P
2.8460746
Molar Refractivity
58.1426
Polarizability
22.414412
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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