Molecule
ID:72066
General Information
Molecular Formula
C₁₀H₈O₄
Molecular Mass
192.16812
Exact Mass
192.04225874
Charge
0
InChI
InChI=1S/C10H8O4/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-5,11H,1H3
InChIKey
QXBMFLNFZUZNRZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(O)c2c(c1)occ2
Isomeric Smiles
c12c(cc(C(=O)OC)cc1O)occ2
Calculated Properties
JChem
Acid pKa
8.117465
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8312424
LogD (pH = 7.4)
1.7567815
Log P
1.8322809
Molar Refractivity
48.9053
Polarizability
19.741947
Polar Surface Area
59.67
Rotatable Bonds
2
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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