Molecule

ID:82932

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-16-11-7-6-9(13(14)15)8-12(11)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
InChIKey
RVADCQWIQKYXBJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC1CCCC1)C(=O)O
Isomeric Smiles
O(c1c(ccc(c1)C(=O)O)OC)C1CCCC1
Calculated Properties
JChem
Acid pKa
4.1410356
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2955478
LogD (pH = 7.4)
-0.40250832
Log P
2.670188
Molar Refractivity
62.6538
Polarizability
24.350788
Polar Surface Area
55.76
Rotatable Bonds
4
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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