Molecule

ID:86367

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄Cl₂N₂OS
Molecular Mass
435.40976
Exact Mass
434.09863976
Charge
0
InChI
InChI=1S/C22H24Cl2N2OS/c1-21(2,3)14-7-12(8-15(19(14)27)22(4,5)6)16-11-28-20(25-16)13-9-17(23)26-18(24)10-13/h7-11,27H,1-6H3
InChIKey
LTZBRIHKUYIUQC-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)c1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Isomeric Smiles
n1c(c2cc(nc(c2)Cl)Cl)scc1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
10.728638
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
7.9071617
LogD (pH = 7.4)
7.907
Log P
7.907203
Molar Refractivity
130.0202
Polarizability
47.470123
Polar Surface Area
46.01
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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