Molecule

ID:119510

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-7(14)8-6-9-10(16-2)4-5-11(17-3)12(9)18-13(8)15/h4-6H,1-3H3
InChIKey
SJCQSQJSEQOAEP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1cc(C(=O)C)c(=O)o2)OC
Isomeric Smiles
c1(c(=O)oc2c(c1)c(ccc2OC)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
18.3565
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3848857
LogD (pH = 7.4)
1.3848857
Log P
1.3848857
Molar Refractivity
64.1004
Polarizability
24.540995
Polar Surface Area
61.83
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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