Molecule

ID:117685

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₅
Molecular Mass
246.2155
Exact Mass
246.05282342
Charge
0
InChI
InChI=1S/C13H10O5/c14-11(12-2-1-7-17-12)8-18-10-5-3-9(4-6-10)13(15)16/h1-7H,8H2,(H,15,16)
InChIKey
XCGDCZVGHPWAGB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)COc1ccc(cc1)C(=O)O
Isomeric Smiles
c1(C(=O)COc2ccc(C(=O)O)cc2)occc1
Calculated Properties
JChem
Acid pKa
4.3514614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5890877
LogD (pH = 7.4)
-1.1593105
Log P
1.7656264
Molar Refractivity
62.07
Polarizability
23.605196
Polar Surface Area
76.74
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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