Molecule

ID:6040

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₆
Molecular Mass
226.1828
Exact Mass
226.04773804
Charge
0
InChI
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-
InChIKey
FPWMCUPFBRFMLH-HDKIZWTHSA-N
Canonic Smiles
O[C@@H]1C=C[C@@](C=C1)(CC(=O)C(=O)O)C(=O)O
Isomeric Smiles
[C@]1(C=C[C@H](O)C=C1)(C(=O)O)CC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8915105
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.1325965
LogD (pH = 7.4)
-6.6722856
Log P
0.06097045
Molar Refractivity
53.554
Polarizability
19.878464
Polar Surface Area
111.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.31
LOG S
-0.8
Solubility (Water)
3.60e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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