Molecule

ID:50532

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄ClN₃O₂
Molecular Mass
325.83366
Exact Mass
325.1557047
Charge
0
InChI
InChI=1S/C16H24ClN3O2/c1-16(2,3)15(22)19-13-5-4-12(18-14(13)17)9-20-7-6-11(8-20)10-21/h4-5,11,21H,6-10H2,1-3H3,(H,19,22)
InChIKey
KAPXUZRLJJZKPJ-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(C1)Cc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
Isomeric Smiles
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CN1CC(CC1)CO
Calculated Properties
JChem
Acid pKa
11.62604
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.77666783
LogD (pH = 7.4)
1.9339424
Log P
2.0155592
Molar Refractivity
90.1956
Polarizability
34.25857
Polar Surface Area
65.46
Rotatable Bonds
5
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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