Molecule

ID:17147

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)4-11-9-3-8(10(15)16)12-13(5)9/h3-4H,1-2H3,(H,15,16)
InChIKey
AVCUBXPOFYAMTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2n(n1)c(C)c(cn2)C(=O)C
Isomeric Smiles
n12c(cc(n2)C(=O)O)ncc(c1C)C(=O)C
Calculated Properties
JChem
Acid pKa
3.1340215
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8857363
LogD (pH = 7.4)
-3.0027862
Log P
0.45361468
Molar Refractivity
66.2103
Polarizability
20.344395
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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