Molecule

ID:16702

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9-8-11(15-2)7-6-10(9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKey
SDCCJOGFKKGOBC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)CCCC(=O)O
Isomeric Smiles
c1(c(cc(cc1)OC)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.29029
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6222442
LogD (pH = 7.4)
-0.11416022
Log P
2.8558815
Molar Refractivity
58.072
Polarizability
22.487356
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
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Molecule Details
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References
Bioactivity
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