Molecule

ID:17148

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c1-5-7(6(2)14)3-11-9-8(10(15)16)4-12-13(5)9/h3-4H,1-2H3,(H,15,16)
InChIKey
CQPZQUIJNFLLJF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc2n(c1C)ncc2C(=O)O
Isomeric Smiles
c12n(c(c(cn2)C(=O)C)C)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4667478
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9575845
LogD (pH = 7.4)
-3.3177922
Log P
0.06776437
Molar Refractivity
66.5823
Polarizability
20.344616
Polar Surface Area
84.56
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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