Molecule

ID:79500

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₅
Molecular Mass
186.162
Exact Mass
186.05282342
Charge
0
InChI
InChI=1S/C8H8O4.H2O/c1-4(9)8-6(11)2-5(10)3-7(8)12;/h2-3,10-12H,1H3;1H2
InChIKey
GDSIBPPJKSBCMF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(O)cc(cc1O)O.O
Isomeric Smiles
O=C(c1c(cc(cc1O)O)O)C.O
Calculated Properties
JChem
Acid pKa
8.025663
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.918914
LogD (pH = 7.4)
1.8285933
Log P
1.9201974
Molar Refractivity
42.4035
Polarizability
15.949516
Polar Surface Area
77.76
Rotatable Bonds
1
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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