Molecule
ID:86376
General Information
Molecular Formula
C₂₂H₂₂Cl₂N₂S
Molecular Mass
417.39448
Exact Mass
416.08807507
Charge
0
InChI
InChI=1S/C22H22Cl2N2S/c1-21(2)7-8-22(3,4)16-9-13(5-6-15(16)21)17-12-27-20(25-17)14-10-18(23)26-19(24)11-14/h5-6,9-12H,7-8H2,1-4H3
InChIKey
WQLLHTCEFBXCQG-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)c1scc(n1)c1ccc2c(c1)C(C)(C)CCC2(C)C
Isomeric Smiles
n1c(c2cc(nc(c2)Cl)Cl)scc1c1ccc2c(c1)C(CCC2(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.747004
LogD (pH = 7.4)
7.747042
Log P
7.7470427
Molar Refractivity
126.2371
Polarizability
46.142532
Polar Surface Area
25.78
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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