Molecule

ID:31464

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₅
Molecular Mass
224.20998
Exact Mass
224.06847348
Charge
0
InChI
InChI=1S/C11H12O5/c12-11(13)2-1-5-14-8-3-4-9-10(6-8)16-7-15-9/h3-4,6H,1-2,5,7H2,(H,12,13)
InChIKey
TUKIMVAQBCKDGS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCOc1ccc2c(c1)OCO2
Isomeric Smiles
c12cc(ccc1OCO2)OCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.453113
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5942374
LogD (pH = 7.4)
-1.9464003
Log P
1.4424653
Molar Refractivity
53.8271
Polarizability
21.436459
Polar Surface Area
64.99
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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