Molecule

ID:69869

General Information
Structure
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey
FODBVCSYJKNBLO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OC)C(=O)O
Isomeric Smiles
C(=O)(c1c(c(ccc1)OC)OC)O
Calculated Properties
JChem
Acid pKa
3.4920418
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6838383
LogD (pH = 7.4)
-2.0622606
Log P
1.3154862
Molar Refractivity
46.2406
Polarizability
17.74589
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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