Molecule

ID:21654

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-8(2)7-11(16)14-10-5-3-9(4-6-10)12(17)15-13/h3-6,8H,7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
SEVLXKQTRSLPIS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)NC(=O)CC(C)C
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CC(C)C)cc1)NN
Calculated Properties
JChem
Acid pKa
13.491613
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1963466
LogD (pH = 7.4)
1.1972327
Log P
1.1972444
Molar Refractivity
68.26
Polarizability
24.99692
Polar Surface Area
84.22
Rotatable Bonds
4
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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