Molecule

ID:6236

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₆
Molecular Mass
210.14034
Exact Mass
210.01643791
Charge
0
InChI
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey
QMKYBPDZANOJGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
Isomeric Smiles
c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-8.60
LogD (pH = 5.5)
-4.03
Log P
0.95
Rotatable Bonds
3
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.14
Polar Surface Area
111.90
Polarizability
18.34
Molar Refractivity
47.83
LOG S
-1.74
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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