Molecule

ID:21702

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
IHONYPFTXGQWAX-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCC(=O)O
Isomeric Smiles
C(=O)(COc1c(OC)cccc1)O
Calculated Properties
JChem
Acid pKa
3.4345653
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9185989
LogD (pH = 7.4)
-2.2580295
Log P
1.1358865
Molar Refractivity
45.069
Polarizability
17.770975
Polar Surface Area
55.76
Rotatable Bonds
4
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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