Molecule

ID:60949

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c16-10-5-7(6-11(17)18)13-12-14-8-3-1-2-4-9(8)15(10)12/h1-5H,6H2,(H,13,14)(H,17,18)
InChIKey
XOWGDFZASXYENF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(=O)n2c([nH]1)nc1c2cccc1
Isomeric Smiles
n12c(nc3c2cccc3)[nH]c(cc1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9241378
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.33989227
LogD (pH = 7.4)
-1.9586049
Log P
1.2428606
Molar Refractivity
64.1245
Polarizability
24.602438
Polar Surface Area
84.22
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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