Molecule

ID:16609

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c1-6-8(10(13)14)9(12-15-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)
InChIKey
IXSNIYFVPQDCQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)onc1c1cccnc1
Isomeric Smiles
c1(c(c(on1)C)C(=O)O)c1cccnc1
Calculated Properties
JChem
Acid pKa
3.6349652
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5534155
LogD (pH = 7.4)
-2.1721802
Log P
0.40987733
Molar Refractivity
52.5132
Polarizability
20.488892
Polar Surface Area
76.22
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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