Molecule

ID:73441

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₅
Molecular Mass
254.27902
Exact Mass
254.11542368
Charge
0
InChI
InChI=1S/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKey
WBULUDGUWZFLMO-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(OC)c(c(c1)OC)OC)C(=O)O
Isomeric Smiles
O(c1cc(cc(c1OC)OC)C(CC)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.833516
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.45570347
LogD (pH = 7.4)
-1.1211342
Log P
2.1255352
Molar Refractivity
65.9307
Polarizability
25.803757
Polar Surface Area
64.99
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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