Molecule

ID:30413

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKey
HUAOQQIUUYXNFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(CCOCC1)C(=O)O
Isomeric Smiles
C1(C(=O)O)(c2ccc(cc2)OC)CCOCC1
Calculated Properties
JChem
Acid pKa
4.073203
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.29046714
LogD (pH = 7.4)
-1.3857831
Log P
1.7298071
Molar Refractivity
62.4536
Polarizability
24.389717
Polar Surface Area
55.76
Rotatable Bonds
3
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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