Molecule

ID:15123

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₄
Molecular Mass
156.13602
Exact Mass
156.04225874
Charge
0
InChI
InChI=1S/C7H8O4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey
HUUCEXDTXVRYMK-UHFFFAOYSA-N
Canonic Smiles
COCc1ccc(o1)C(=O)O
Isomeric Smiles
c1cc(oc1COC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1124275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8722516
LogD (pH = 7.4)
-2.9727695
Log P
0.48685324
Molar Refractivity
37.1497
Polarizability
14.029765
Polar Surface Area
59.67
Rotatable Bonds
3
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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