Molecule

ID:41740

General Information
Structure
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c13-9-6-5-7-3-1-2-4-8(7)10(9)11(14)12(15)16/h1-6,11,13-14H,(H,15,16)
InChIKey
KIJIBKVYISSOOB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1c(O)ccc2c1cccc2)O
Isomeric Smiles
c1(C(C(=O)O)O)c2c(ccc1O)cccc2
Calculated Properties
JChem
Acid pKa
3.6699755
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.24609174
LogD (pH = 7.4)
-1.7379032
Log P
1.581747
Molar Refractivity
57.1349
Polarizability
23.236258
Polar Surface Area
77.76
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
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Molecule Details
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References
Bioactivity
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