Molecule
ID:81518
General Information
Molecular Formula
C₁₆H₁₁Cl₂N₅O₃S
Molecular Mass
424.26124
Exact Mass
422.9959656
Charge
0
InChI
InChI=1S/C16H11Cl2N5O3S/c1-27-16-13(8-2-4-10(5-3-8)23(25)26)14(21-22-16)20-15(24)9-6-11(17)19-12(18)7-9/h2-7H,1H3,(H2,20,21,22,24)
InChIKey
QQNYYDFQZLIKGO-UHFFFAOYSA-N
Canonic Smiles
CSc1[nH]nc(c1c1ccc(cc1)[N+](=O)[O-])NC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(c(c([nH]1)SC)c1ccc(cc1)[N+](=O)[O-])NC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.137766
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.699159
LogD (pH = 7.4)
4.6917834
Log P
4.699261
Molar Refractivity
109.6408
Polarizability
40.518074
Polar Surface Area
116.49
Rotatable Bonds
5
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
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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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