Molecule

ID:100116

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrF₃NO₂S
Molecular Mass
372.2013296
Exact Mass
370.98024632
Charge
0
InChI
InChI=1S/C12H13BrF3NO2S/c13-10-6-9(12(14,15)16)7-11(8-10)20(18,19)17-4-2-1-3-5-17/h6-8H,1-5H2
InChIKey
SCFQDFCQNPMZHX-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)N1CCCCC1
Isomeric Smiles
O=S(=O)(N1CCCCC1)c1cc(cc(c1)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.523596
LogD (pH = 7.4)
3.523596
Log P
3.523596
Molar Refractivity
73.7478
Polarizability
28.366003
Polar Surface Area
37.38
Rotatable Bonds
2
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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