Molecule

ID:8424

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKey
FFPAFDDLAGTGPQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)cc(c1)OC
Isomeric Smiles
c1(cc(cc(c1)OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8418841
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3661023
LogD (pH = 7.4)
-1.9469941
Log P
1.2956516
Molar Refractivity
50.292
Polarizability
19.594624
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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