Molecule

ID:43103

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₃
Molecular Mass
227.21546
Exact Mass
227.05824315
Charge
0
InChI
InChI=1S/C13H9NO3/c15-8-9-1-3-10(4-2-9)12-7-11(13(16)17)5-6-14-12/h1-8H,(H,16,17)
InChIKey
JNJBJGZPIGBYIS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1nccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(ncc1)c1ccc(C=O)cc1)O
Calculated Properties
JChem
Acid pKa
3.6206872
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2562934
LogD (pH = 7.4)
-1.1867337
Log P
2.020801
Molar Refractivity
62.5055
Polarizability
24.597227
Polar Surface Area
67.26
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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