Molecule

ID:86000

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClN₇O₂S₂
Molecular Mass
449.93764
Exact Mass
449.04954247
Charge
0
InChI
InChI=1S/C17H16ClN7O2S2/c1-10-13(16-20-17(28-23-16)19-12-7-5-4-6-8-12)9-25(22-10)29(26,27)14-11(2)21-24(3)15(14)18/h4-9H,1-3H3,(H,19,20,23)
InChIKey
GBTVKWNMMVLQHQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1c1nsc(n1)Nc1ccccc1)S(=O)(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)n1nc(C)c(c1)c1nsc(n1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
10.062032
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.9258366
LogD (pH = 7.4)
2.9249616
Log P
2.92588
Molar Refractivity
134.0503
Polarizability
42.9589
Polar Surface Area
107.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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