Molecule

ID:30561

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
RVVSEZGJCOAUED-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C(=O)O
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5508947
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3707754
LogD (pH = 7.4)
-1.7876327
Log P
1.5719194
Molar Refractivity
50.8639
Polarizability
20.378672
Polar Surface Area
62.32
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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