Molecule

ID:70893

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₂
Molecular Mass
221.21594
Exact Mass
221.09127462
Charge
0
InChI
InChI=1S/C9H11N5O2/c1-2-16-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12)
InChIKey
MCOVDURKZQNFBE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1cnc2c1ncnc2N
Isomeric Smiles
n1cnc2c(c1N)ncn2CC(=O)OCC
Calculated Properties
JChem
Acid pKa
18.574026
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.46671742
LogD (pH = 7.4)
-0.32873547
Log P
-0.32665133
Molar Refractivity
57.0983
Polarizability
21.532602
Polar Surface Area
95.92
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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