Molecule

ID:53493

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
WUAXWQRULBZETB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)CC(=O)O
Isomeric Smiles
c1(c(ccc(c1)CC(=O)O)OC)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.94
LogD (pH = 5.5)
-0.35
Log P
1.30
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.86
Polar Surface Area
55.76
Polarizability
19.74
Molar Refractivity
50.29
LOG S
-1.13
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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