Molecule

ID:115412

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-5-4-11-8-6(7(5)14)9(15)13(3)10(16)12(8)2/h4H,1-3H3,(H,11,14)
InChIKey
HFBABMZLSLCSPJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1O)c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)c(c(cn2)C)O)C)C
Calculated Properties
JChem
Acid pKa
8.89642
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0711493
LogD (pH = 7.4)
1.057989
Log P
1.0713309
Molar Refractivity
56.9674
Polarizability
20.742468
Polar Surface Area
73.74
Rotatable Bonds
0
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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