Molecule

ID:17831

General Information
Structure
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-16-9-2-4-10(5-3-9)17-8-11-6-7-12(18-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKey
HDFIQJWOUCMCRF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)C(=O)O)COc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.1123633
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3389539
LogD (pH = 7.4)
-1.4394246
Log P
2.0202072
Molar Refractivity
63.1216
Polarizability
24.215761
Polar Surface Area
68.9
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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