Molecule

ID:108237

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₅
Molecular Mass
186.162
Exact Mass
186.05282342
Charge
0
InChI
InChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2
InChIKey
ATPBHLAWGXOMOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)O)O.O
Isomeric Smiles
O.OC(C(=O)O)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
3.3028147
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.5879587
LogD (pH = 7.4)
-2.8368485
Log P
0.5922703
Molar Refractivity
40.6847
Polarizability
15.817566
Polar Surface Area
77.76
Rotatable Bonds
2
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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