Molecule

ID:100001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrF₃N₂O₃S
Molecular Mass
399.1836096
Exact Mass
397.95475985
Charge
0
InChI
InChI=1S/C12H10BrF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3
InChIKey
RCISSSPINXEHIP-UHFFFAOYSA-N
Canonic Smiles
OCc1c(n(nc1C(F)(F)F)C)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
n1(C)nc(C(F)(F)F)c(c1S(=O)(=O)c1ccc(cc1)Br)CO
Calculated Properties
JChem
Acid pKa
13.749353
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.710333
LogD (pH = 7.4)
2.710333
Log P
2.710333
Molar Refractivity
87.7873
Polarizability
29.828985
Polar Surface Area
72.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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