Molecule

ID:38109

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h3-4,10-11H,1-2H3
InChIKey
GDNUTKRFRLPQAB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1O)C)O
Isomeric Smiles
c1c(c(c(c(c1)O)C)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.00832
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5328798
LogD (pH = 7.4)
2.5225084
Log P
2.5330136
Molar Refractivity
47.0863
Polarizability
17.777397
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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