Molecule

ID:67371

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
NYJBTJMNTNCTCP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)O)OC
Isomeric Smiles
C(=O)(c1c(ccc(c1)OC)OC)O
Calculated Properties
JChem
Acid pKa
3.4604754
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7141533
LogD (pH = 7.4)
-2.071331
Log P
1.3154862
Molar Refractivity
46.2406
Polarizability
17.743605
Polar Surface Area
55.76
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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