Molecule
ID:126268
General Information
Molecular Formula
C₁₉H₂₉Cl₂N₃OS
Molecular Mass
418.42406
Exact Mass
417.14083892
Charge
0
InChI
InChI=1S/C19H29Cl2N3OS/c20-16-4-3-15(13-17(16)21)19(5-1-6-19)18(25)14-26-12-2-9-24(10-7-22)11-8-23/h3-4,13H,1-2,5-12,14,22-23H2
InChIKey
OLQJWCYRPYGTJI-UHFFFAOYSA-N
Canonic Smiles
NCCN(CCN)CCCSCC(=O)C1(CCC1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1cc(c(cc1C1(CCC1)C(=O)CSCCCN(CCN)CCN)Cl)Cl
Calculated Properties
JChem
Acid pKa
17.798304
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6841054
LogD (pH = 7.4)
-0.28767544
Log P
3.2229857
Molar Refractivity
113.7141
Polarizability
45.013412
Polar Surface Area
72.35
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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