Molecule

ID:40510

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+
InChIKey
CPXYGYOMIMOSCX-YRNVUSSQSA-N
Canonic Smiles
C/C(=N\NC(=O)N)/c1ccccc1
Isomeric Smiles
N(=C(\c1ccccc1)/C)/NC(=O)N
Calculated Properties
JChem
Acid pKa
11.827136
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6204928
LogD (pH = 7.4)
0.62054473
Log P
0.62055993
Molar Refractivity
50.0605
Polarizability
18.912905
Polar Surface Area
67.48
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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