Molecule

ID:95409

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrF₃N₂O₃S
Molecular Mass
403.2153696
Exact Mass
401.98605998
Charge
0
InChI
InChI=1S/C12H14BrF3N2O3S/c1-11(2,10(19)17-6-5-13)22(20,21)9-4-3-8(7-18-9)12(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)
InChIKey
QRLQFQBKFBEFLW-UHFFFAOYSA-N
Canonic Smiles
BrCCNC(=O)C(S(=O)(=O)c1ccc(cn1)C(F)(F)F)(C)C
Isomeric Smiles
S(=O)(=O)(c1ncc(cc1)C(F)(F)F)C(C(=O)NCCBr)(C)C
Calculated Properties
JChem
Acid pKa
12.088654
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2709875
LogD (pH = 7.4)
2.2709796
Log P
2.2709875
Molar Refractivity
78.2804
Polarizability
30.193893
Polar Surface Area
76.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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