Molecule

ID:19341

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃
Molecular Mass
140.13662
Exact Mass
140.04734412
Charge
0
InChI
InChI=1S/C7H8O3/c1-4-3-5(2)10-6(4)7(8)9/h3H,1-2H3,(H,8,9)
InChIKey
GTQYEIUBJMVDIQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(o1)C(=O)O)C
Isomeric Smiles
c1(c(cc(o1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9974346
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0608563
LogD (pH = 7.4)
-2.0708377
Log P
1.4040581
Molar Refractivity
35.896
Polarizability
13.133027
Polar Surface Area
50.44
Rotatable Bonds
1
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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