Molecule

ID:104238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₆ClN₃O₂
Molecular Mass
279.80674
Exact Mass
279.17135477
Charge
0
InChI
InChI=1S/C12H25N3O2.ClH/c1-7(2)5-9(13)12(17)15-10(11(14)16)6-8(3)4;/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17);1H
InChIKey
FEDQBHHEYDUKKJ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)NC(C(=O)N)CC(C)C)N)C.Cl
Isomeric Smiles
Cl.CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
13.021888
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.90154
LogD (pH = 7.4)
-0.21740153
Log P
0.5860474
Molar Refractivity
66.9641
Polarizability
26.781559
Polar Surface Area
98.21
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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