Molecule

ID:14093

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c15-12(16)10-7-14-11(13(17)18)6-9(10)8-4-2-1-3-5-8/h1-7H,(H,15,16)(H,17,18)
InChIKey
XFFZVIRSYFJKEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(cc1c1ccccc1)C(=O)O
Isomeric Smiles
c1(c(cnc(c1)C(=O)O)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
0.7009553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7597662
LogD (pH = 7.4)
-4.516141
Log P
1.2726163
Molar Refractivity
63.1777
Polarizability
25.046047
Polar Surface Area
87.49
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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