Molecule

ID:14686

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h2-5,11H,1H3,(H,12,13)
InChIKey
XNBGANWAZJWOHS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(c2)C(=O)O
Isomeric Smiles
c12c(cc([nH]1)C(=O)O)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
3.6008055
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.40265995
LogD (pH = 7.4)
-1.850835
Log P
1.4919206
Molar Refractivity
50.7414
Polarizability
20.37871
Polar Surface Area
62.32
Rotatable Bonds
2
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
References
Bioactivity
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