Molecule

ID:21627

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-2-3-10(15)13-9-6-4-8(5-7-9)11(16)14-12/h4-7H,2-3,12H2,1H3,(H,13,15)(H,14,16)
InChIKey
RJKMRXKKRPJLJK-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ccc(cc1)C(=O)NN
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CCC)cc1)NN
Calculated Properties
JChem
Acid pKa
13.50144
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.90932757
LogD (pH = 7.4)
0.91021365
Log P
0.9102253
Molar Refractivity
63.7114
Polarizability
23.160398
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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