Molecule

ID:68877

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c11-10(12)6-8-5-7-3-1-2-4-9(7)13-8/h1-5H,6H2,(H,11,12)
InChIKey
ZYIXXVCNAOYWQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc2c(o1)cccc2
Isomeric Smiles
o1c(cc2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.566144
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.70952356
LogD (pH = 7.4)
-1.0646307
Log P
1.6901187
Molar Refractivity
46.0842
Polarizability
18.89146
Polar Surface Area
50.44
Rotatable Bonds
2
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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