Molecule

ID:44192

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₄
Molecular Mass
206.1947
Exact Mass
206.0579088
Charge
0
InChI
InChI=1S/C11H10O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H,12,13)/b4-2+
InChIKey
KPDOZWMLNDDCDJ-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc2c(c1)OCCO2
Isomeric Smiles
c12c(OCCO1)ccc(/C=C/C(=O)O)c2
Calculated Properties
JChem
Acid pKa
3.7133865
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.13665487
LogD (pH = 7.4)
-1.6508118
Log P
1.6492188
Molar Refractivity
54.0173
Polarizability
20.534407
Polar Surface Area
55.76
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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