Molecule

ID:2449

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₅
Molecular Mass
234.2048
Exact Mass
234.05282342
Charge
0
InChI
InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
InChIKey
IETDBZQIWIJQJG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2ccc(cc2oc1=O)O
Isomeric Smiles
CCOC(=O)c1cc2ccc(cc2oc1=O)O
Calculated Properties
JChem
Acid pKa
7.672164
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8001797
LogD (pH = 7.4)
1.6186317
Log P
1.8030727
Molar Refractivity
59.1215
Polarizability
22.655472
Polar Surface Area
72.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.34
LOG S
-2.46
Solubility (Water)
8.06e-01 g/l
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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