Molecule

ID:25657

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃
Molecular Mass
140.13662
Exact Mass
140.04734412
Charge
0
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey
CNTHHNPBADVTRY-UHFFFAOYSA-N
Canonic Smiles
Cc1oc(c(c1)C(=O)O)C
Isomeric Smiles
c1(c(oc(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1373205
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2079788
LogD (pH = 7.4)
-1.9049122
Log P
1.1701969
Molar Refractivity
36.127
Polarizability
13.132377
Polar Surface Area
50.44
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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