Molecule

ID:102709

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₅
Molecular Mass
212.19928
Exact Mass
212.06847348
Charge
0
InChI
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
InChIKey
ZTHYODDOHIVTJV-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
CCCOC(=O)c1cc(O)c(O)c(O)c1
Calculated Properties
JChem
Acid pKa
8.109866
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9443008
LogD (pH = 7.4)
1.8686526
Log P
1.9453572
Molar Refractivity
53.2986
Polarizability
20.334255
Polar Surface Area
86.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...