Molecule

ID:8422

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
BBZDYQUXRFATHZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)CC(=O)O)OC
Isomeric Smiles
c1(c(ccc(c1)OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.830594
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3770008
LogD (pH = 7.4)
-1.9524132
Log P
1.2956516
Molar Refractivity
50.292
Polarizability
19.593891
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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