Molecule
ID:82754
General Information
Molecular Formula
C₁₅H₁₁Cl₃N₄O₄S
Molecular Mass
449.69624
Exact Mass
447.95665889
Charge
0
InChI
InChI=1S/C15H11Cl3N4O4S/c16-10-3-1-2-4-12(10)27(24,25)21-20-15(23)11-6-5-9(26-11)7-22-8-19-13(17)14(22)18/h1-6,8,21H,7H2,(H,20,23)
InChIKey
SMYYLKLRLODWLD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(o1)Cn1cnc(c1Cl)Cl)NNS(=O)(=O)c1ccccc1Cl
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)Cl)NNC(=O)c1ccc(o1)Cn1c(c(Cl)nc1)Cl
Calculated Properties
JChem
Acid pKa
4.261304
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.287877
LogD (pH = 7.4)
3.3090303
Log P
2.9162095
Molar Refractivity
101.9616
Polarizability
39.191563
Polar Surface Area
106.23
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
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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