Molecule

ID:28177

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₆O₃
Molecular Mass
250.2141
Exact Mass
250.08143821
Charge
0
InChI
InChI=1S/C9H10N6O3/c1-4-7(5(2)16)11-14-15(4)9-8(10-6(3)17)12-18-13-9/h1-3H3,(H,10,12,17)
InChIKey
KOPVPXCWCPNOAR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nonc1n1nnc(c1C)C(=O)C
Isomeric Smiles
n1(c2c(non2)NC(=O)C)nnc(c1C)C(=O)C
Calculated Properties
JChem
Acid pKa
10.316143
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.16328819
LogD (pH = 7.4)
-0.16378188
Log P
-0.16328165
Molar Refractivity
63.8178
Polarizability
21.656595
Polar Surface Area
115.8
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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