Molecule

ID:65556

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉BClN₃O₄S
Molecular Mass
419.69016
Exact Mass
419.08778518
Charge
0
InChI
InChI=1S/C18H19BClN3O4S/c1-17(2)18(3,4)27-19(26-17)14-10-13-15(20)21-11-22-16(13)23(14)28(24,25)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKey
ZKQYIEUZLLKOPZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1cc(n2S(=O)(=O)c1ccccc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1cnc2c(c1Cl)cc(n2S(=O)(=O)c1ccccc1)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.363576
LogD (pH = 7.4)
4.367845
Log P
4.3679
Molar Refractivity
101.5562
Polarizability
42.46689
Polar Surface Area
83.31
Rotatable Bonds
2
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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