Molecule

ID:122685

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂ClN₃O₃
Molecular Mass
351.82788
Exact Mass
351.13496926
Charge
0
InChI
InChI=1S/C17H21N3O3.ClH/c1-20(2)11-6-10-18-16(21)13-7-3-4-8-14(13)19-17(22)15-9-5-12-23-15;/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,18,21)(H,19,22);1H
InChIKey
DKUNZCFTPBSFLH-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1ccccc1NC(=O)c1ccco1)C.Cl
Isomeric Smiles
c1(c(NC(=O)c2occc2)cccc1)C(=O)NCCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
8.860683
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3906937
LogD (pH = 7.4)
0.040973134
Log P
1.2132107
Molar Refractivity
90.842
Polarizability
33.38659
Polar Surface Area
74.58
Rotatable Bonds
7
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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