Molecule

ID:18545

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O
Molecular Mass
140.14322
Exact Mass
140.0698109
Charge
0
InChI
InChI=1S/C5H8N4O/c1-9-4(5(7)10)3(6)2-8-9/h2H,6H2,1H3,(H2,7,10)
InChIKey
QGURFMMGHWBSEV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)cnn1C
Isomeric Smiles
c1(n(ncc1N)C)C(=O)N
Calculated Properties
JChem
Acid pKa
15.1763
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0071826
LogD (pH = 7.4)
-1.0071787
Log P
-1.0071787
Molar Refractivity
48.6177
Polarizability
12.967674
Polar Surface Area
86.93
Rotatable Bonds
1
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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