Molecule

ID:56247

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄O
Molecular Mass
196.24954
Exact Mass
196.13241115
Charge
0
InChI
InChI=1S/C9H16N4O/c1-5(2)7-10-9(13-12-7)11-8(14)6(3)4/h5-6H,1-4H3,(H2,10,11,12,13,14)
InChIKey
SLYUVNAQTRNYDK-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1n[nH]c(n1)C(C)C)C
Isomeric Smiles
n1c(n[nH]c1C(C)C)NC(=O)C(C)C
Calculated Properties
JChem
Acid pKa
11.0846405
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1175141
LogD (pH = 7.4)
2.1174285
Log P
2.1175156
Molar Refractivity
56.572
Polarizability
20.295855
Polar Surface Area
70.67
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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