Molecule

ID:126039

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆ClN₃O₃
Molecular Mass
355.85964
Exact Mass
355.16626939
Charge
0
InChI
InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)
InChIKey
ZYOJXUNLLOBURP-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)c1cc(Cl)c(cc1OC(C(=O)C)C)N)CC
Isomeric Smiles
Clc1cc(c(OC(C(=O)C)C)cc1N)C(=O)NCCN(CC)CC
Calculated Properties
JChem
Acid pKa
14.455728
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9849309
LogD (pH = 7.4)
0.7837409
Log P
1.7736431
Molar Refractivity
97.6474
Polarizability
36.89095
Polar Surface Area
84.66
Rotatable Bonds
9
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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