Molecule

ID:117683

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-13(2,3)11(14)8-17-10-6-4-9(5-7-10)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKey
CXIVXEROWBESNS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)COc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(OCC(=O)C(C)(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.352088
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9043466
LogD (pH = 7.4)
0.15583646
Log P
3.0803027
Molar Refractivity
63.1155
Polarizability
24.470346
Polar Surface Area
63.6
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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