Molecule

ID:54847

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆ClN₃O₅
Molecular Mass
387.85844
Exact Mass
387.15609863
Charge
0
InChI
InChI=1S/C17H25N3O5.ClH/c1-17(2,3)18-9-12(21)10-23-13-7-5-6-8-14(13)24-11-15-19-16(22-4)20-25-15;/h5-8,12,18,21H,9-11H2,1-4H3;1H
InChIKey
IQEOUWNTUSFDSZ-UHFFFAOYSA-N
Canonic Smiles
COc1noc(n1)COc1ccccc1OCC(CNC(C)(C)C)O.Cl
Isomeric Smiles
OC(CNC(C)(C)C)COc1c(OCc2onc(OC)n2)cccc1.Cl
Calculated Properties
JChem
Acid pKa
14.0874195
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.4883547
LogD (pH = 7.4)
-0.5944707
Log P
1.7139046
Molar Refractivity
92.4418
Polarizability
35.844044
Polar Surface Area
98.87
Rotatable Bonds
10
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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