Molecule

ID:101057

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₄
Molecular Mass
194.184
Exact Mass
194.0579088
Charge
0
InChI
InChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
InChIKey
XUXFXVMZIJMUIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1OCCCO2
Isomeric Smiles
c1(c2c(OCCCO2)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4842374
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8029027
LogD (pH = 7.4)
-2.1761122
Log P
1.203921
Molar Refractivity
49.137
Polarizability
18.861853
Polar Surface Area
55.76
Rotatable Bonds
1
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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