Molecule

ID:17549

General Information
Structure
Molecular Formula
C₁₁H₁₀O₄
Molecular Mass
206.1947
Exact Mass
206.0579088
Charge
0
InChI
InChI=1S/C11H10O4/c1-6-8-5-7(14-2)3-4-9(8)15-10(6)11(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
BKOHXOOAJNTFCM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C)c(o2)C(=O)O
Isomeric Smiles
c12c(oc(c1C)C(=O)O)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
2.9407377
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.45056823
LogD (pH = 7.4)
-1.4155142
Log P
2.0657034
Molar Refractivity
53.5372
Polarizability
21.329817
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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