Molecule

ID:91649

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11H,6H2,(H,12,13)
InChIKey
YNURZLOEFNTCMJ-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cccc(c1)C(=O)O
Isomeric Smiles
O=C(c1cccc(c1)C#CCO)O
Calculated Properties
JChem
Acid pKa
3.9478495
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.22228763
LogD (pH = 7.4)
-1.8508911
Log P
1.337323
Molar Refractivity
45.762
Polarizability
17.707487
Polar Surface Area
57.53
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
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Molecule Details
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References
Bioactivity
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