Molecule
ID:78707
General Information
Molecular Formula
C₂₀H₂₁Cl₂N₅S
Molecular Mass
434.38524
Exact Mass
433.08947206
Charge
0
InChI
InChI=1S/C20H21Cl2N5S/c1-12-8-7-9-13(2)15(12)23-19-27(18-25-16(21)24-17(22)26-18)20(14(3)28-19)10-5-4-6-11-20/h7-9H,3-6,10-11H2,1-2H3
InChIKey
ADSWCQFUPZGLJU-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc(n1)Cl)N1/C(=N/c2c(C)cccc2C)/SC(=C)C21CCCCC2
Isomeric Smiles
N1(c2nc(nc(n2)Cl)Cl)/C(=N/c2c(cccc2C)C)/SC(=C)C21CCCCC2
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
7.6791744
LogD (pH = 7.4)
7.6831193
Log P
7.68317
Molar Refractivity
123.155
Polarizability
44.613926
Polar Surface Area
54.27
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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