Molecule

ID:18555

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-4-10(12(13)14)15-11-7-5-6-8(2)9(11)3/h5-7,10H,4H2,1-3H3,(H,13,14)
InChIKey
KSFMZAWHPAXTJY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1cccc(c1C)C
Isomeric Smiles
c1(OC(C(=O)O)CC)c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
4.1331763
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0295672
LogD (pH = 7.4)
0.3338958
Log P
3.4116874
Molar Refractivity
57.7061
Polarizability
22.41377
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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2-(2,3-dimethylphenoxy)butanoic acid|2-(2,3-Dimethyl-phenoxy)-butyric acid|2-(2,3-dimethylphenoxy)butanoic acid | Molfinder