Molecule

ID:21634

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-8-3-4-10(7-9(8)2)14-11(16)5-6-12(17)15-13/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
YPSXOODVLYPIJL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCC(=O)Nc1ccc(c(c1)C)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)C)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
12.701519
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.95796406
LogD (pH = 7.4)
0.9592253
Log P
0.9592434
Molar Refractivity
68.203
Polarizability
25.061947
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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