Molecule

ID:28185

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₆O₃
Molecular Mass
252.22998
Exact Mass
252.09708827
Charge
0
InChI
InChI=1S/C9H12N6O3/c1-9(2,3)5-4(8(16)17)11-14-15(5)7-6(10)12-18-13-7/h1-3H3,(H2,10,12)(H,16,17)
InChIKey
HLBCHSFTPOTSLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1C(C)(C)C)c1nonc1N
Isomeric Smiles
n1(c2c(non2)N)nnc(c1C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8291392
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.4802312
LogD (pH = 7.4)
-2.3562067
Log P
1.1355135
Molar Refractivity
63.9023
Polarizability
22.019062
Polar Surface Area
132.95
Rotatable Bonds
3
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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