Molecule

ID:41096

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4,10-11H,1-2H3
InChIKey
RIJMQNGJNNAAQK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)cc(cc1O)C
Isomeric Smiles
c1(c(cc(cc1O)C)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.66717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.182984
LogD (pH = 7.4)
3.18069
Log P
3.1830134
Molar Refractivity
47.0863
Polarizability
17.778473
Polar Surface Area
66.76
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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