Molecule
ID:101548
General Information
Molecular Formula
C₉H₆O₃
Molecular Mass
162.14214
Exact Mass
162.03169405
Charge
0
InChI
InChI=1S/C9H6O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
InChIKey
QMHILIQFOBNARN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1occ2
Isomeric Smiles
c1(c2occc2ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2091467
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.4787484
LogD (pH = 7.4)
-1.6538687
Log P
1.7899522
Molar Refractivity
42.1553
Polarizability
17.033396
Polar Surface Area
50.44
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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