Molecule

ID:31271

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,10H,2H2,1H3,(H,11,12)
InChIKey
QFDSMZGWVHEDHT-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1O)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)O)OCC)O
Calculated Properties
JChem
Acid pKa
4.154659
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.1647043
LogD (pH = 7.4)
-1.5381552
Log P
1.5264001
Molar Refractivity
46.5069
Polarizability
17.675175
Polar Surface Area
66.76
Rotatable Bonds
3
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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