Molecule

ID:76910

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
InChIKey
UIXPTCZPFCVOQF-UHFFFAOYSA-N
Canonic Smiles
COC1=C(OC)C(=O)C(=CC1=O)C
Isomeric Smiles
O=C1C(=C(C(=O)C=C1C)OC)OC
Calculated Properties
JChem
LogD (pH = 7.4)
0.61
LogD (pH = 5.5)
0.61
Log P
0.61
Rotatable Bonds
2
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-4.72
Polar Surface Area
52.60
Polarizability
17.64
Molar Refractivity
48.82
LOG S
-1.57
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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