Molecule

ID:39718

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKey
GWSHQLNZKYWYGT-UHFFFAOYSA-N
Canonic Smiles
C#CCOc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(OCC#C)cccc1
Calculated Properties
JChem
Acid pKa
3.6937141
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.103639
LogD (pH = 7.4)
-1.6067544
Log P
1.7012405
Molar Refractivity
47.3576
Polarizability
17.774189
Polar Surface Area
46.53
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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