Molecule

ID:41742

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₄
Molecular Mass
246.25856
Exact Mass
246.08920893
Charge
0
InChI
InChI=1S/C14H14O4/c1-17-13(14(16)18-2)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8,13,15H,1-2H3
InChIKey
PUNFRYALCFFYAM-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(O)ccc2c1cccc2)C(=O)OC
Isomeric Smiles
c1(C(C(=O)OC)OC)c2c(ccc1O)cccc2
Calculated Properties
JChem
Acid pKa
8.759416
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3705304
LogD (pH = 7.4)
2.3523116
Log P
2.3707676
Molar Refractivity
66.6552
Polarizability
27.24712
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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