Molecule

ID:107951

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆O₃
Molecular Mass
174.15284
Exact Mass
174.03169405
Charge
0
InChI
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChIKey
KQPYUDDGWXQXHS-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)c2c1c(O)ccc2
Isomeric Smiles
Oc1c2C(=O)C=CC(=O)c2ccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.79
LogD (pH = 5.5)
1.84
Log P
1.84
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.29
Polar Surface Area
54.37
Polarizability
16.31
Molar Refractivity
48.16
LOG S
-2.69
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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