Molecule

ID:17170

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c14-9(15)4-3-8-12-10(13-16-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
XFXBCTUNCOJZGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1cccnc1
Isomeric Smiles
c1(c2cccnc2)nc(on1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3416154
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5500535
LogD (pH = 7.4)
-2.228498
Log P
0.4142296
Molar Refractivity
65.2623
Polarizability
20.931276
Polar Surface Area
89.11
Rotatable Bonds
4
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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