Molecule

ID:62157

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-16-12-5-3-4-10(8-12)6-7-11(14)9-13(15)17-2/h3-5,8H,6-7,9H2,1-2H3
InChIKey
NJVCJQGFWXEZRP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)CCc1cccc(c1)OC
Isomeric Smiles
C(C(=O)OC)C(=O)CCc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
10.800545
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4989707
LogD (pH = 7.4)
2.4988003
Log P
2.2656395
Molar Refractivity
63.0941
Polarizability
24.745264
Polar Surface Area
52.6
Rotatable Bonds
7
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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