Molecule

ID:84597

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄Cl₂N₄OS₂
Molecular Mass
413.34456
Exact Mass
411.99860845
Charge
0
InChI
InChI=1S/C16H14Cl2N4OS2/c1-16(2,8-17)13(23)20-14-21-22-15(25-14)24-12-5-6-19-11-7-9(18)3-4-10(11)12/h3-7H,8H2,1-2H3,(H,20,21,23)
InChIKey
ARXUZGGNWJJHGW-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1nnc(s1)Sc1ccnc2c1ccc(c2)Cl)(C)C
Isomeric Smiles
s1c(nnc1Sc1ccnc2cc(ccc12)Cl)NC(=O)C(CCl)(C)C
Calculated Properties
JChem
Acid pKa
10.305916
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.177712
LogD (pH = 7.4)
5.1777887
Log P
5.178308
Molar Refractivity
105.1371
Polarizability
40.67218
Polar Surface Area
67.77
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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