Molecule

ID:14714

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₃
Molecular Mass
154.1632
Exact Mass
154.06299418
Charge
0
InChI
InChI=1S/C8H10O3/c1-6-2-3-7(11-6)4-5-8(9)10/h2-3H,4-5H2,1H3,(H,9,10)
InChIKey
IGKLZYYMKYWZRS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)CCC(=O)O
Isomeric Smiles
c1(oc(cc1)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.371699
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.0017082404
LogD (pH = 7.4)
-1.7501936
Log P
1.1594633
Molar Refractivity
39.6612
Polarizability
15.044415
Polar Surface Area
50.44
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
No Data Available
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Molecule Details
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References
Bioactivity
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