Molecule

ID:85694

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₅
Molecular Mass
246.2155
Exact Mass
246.05282342
Charge
0
InChI
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
InChIKey
WXNRYSGJLQFHBR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O
Isomeric Smiles
O=C(c1c(cc(cc1)O)O)c1c(cc(cc1)O)O
Calculated Properties
JChem
Acid pKa
6.7518244
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
3.494552
LogD (pH = 7.4)
2.5086257
Log P
3.5183375
Molar Refractivity
64.5571
Polarizability
24.432508
Polar Surface Area
97.99
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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