Molecule

ID:40168

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChIKey
PKHYBBXBBXOGMZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1ccco1
Isomeric Smiles
C(C(=O)c1occc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.477086
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9860247
LogD (pH = 7.4)
0.98245305
Log P
0.98607045
Molar Refractivity
44.7135
Polarizability
17.307396
Polar Surface Area
56.51
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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