Molecule

ID:118126

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-6-8-4-5-9(15-3)7(2)10(8)16-11(6)12(13)14/h4-5H,1-3H3,(H,13,14)
InChIKey
PRELZHJBOJKAMK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1C)oc(c2C)C(=O)O
Isomeric Smiles
c1(oc2c(c1C)ccc(c2C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9661703
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.085817166
LogD (pH = 7.4)
-0.89934754
Log P
2.5791247
Molar Refractivity
58.5784
Polarizability
23.091639
Polar Surface Area
59.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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