Molecule

ID:58525

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄O
Molecular Mass
196.24954
Exact Mass
196.13241115
Charge
0
InChI
InChI=1S/C9H16N4O/c1-5-6(2)12-13(7(5)3)8(4)9(14)11-10/h8H,10H2,1-4H3,(H,11,14)
InChIKey
DMYVGBHQQYKTFD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(n1nc(c(c1C)C)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C)C)C(C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.493454
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.18344949
LogD (pH = 7.4)
0.18871726
Log P
0.188788
Molar Refractivity
66.6286
Polarizability
20.600403
Polar Surface Area
72.94
Rotatable Bonds
2
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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