Molecule

ID:79277

General Information
Structure
Molecular Formula
C₇H₈O₃
Molecular Mass
140.13662
Exact Mass
140.04734412
Charge
0
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
InChIKey
BNVXYXRSJIWWDX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1oc(c(c1)C)C
Isomeric Smiles
o1c(cc(c1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1617107
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9091189
LogD (pH = 7.4)
-2.04788
Log P
1.4040581
Molar Refractivity
35.896
Polarizability
13.13243
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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