Molecule
ID:86507
General Information
Molecular Formula
C₁₅H₁₂Cl₃NO₃S
Molecular Mass
392.68468
Exact Mass
390.96034729
Charge
0
InChI
InChI=1S/C15H12Cl3NO3S/c16-8-15(20)19-12-4-1-10(14(18)7-12)9-23(21,22)13-5-2-11(17)3-6-13/h1-7H,8-9H2,(H,19,20)
InChIKey
IFCSBVUIIBRMGO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(c(c1)Cl)CS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)Cc1c(cc(cc1)NC(=O)CCl)Cl
Calculated Properties
JChem
Acid pKa
13.17566
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.67336
LogD (pH = 7.4)
3.6733596
Log P
3.67336
Molar Refractivity
93.817
Polarizability
36.479485
Polar Surface Area
63.24
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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