Molecule

ID:96064

General Information
Structure
Molecular Formula
C₉H₈Br₂F₃NO₄S₂
Molecular Mass
475.0973296
Exact Mass
472.8213584
Charge
0
InChI
InChI=1S/C9H8Br2F3NO4S2/c10-5-20(16,17)15(21(18,19)6-11)8-3-1-2-7(4-8)9(12,13)14/h1-4H,5-6H2
InChIKey
PDZJXSAHDUGXSE-UHFFFAOYSA-N
Canonic Smiles
BrCS(=O)(=O)N(S(=O)(=O)CBr)c1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1cc(ccc1)C(F)(F)F)(S(=O)(=O)CBr)S(=O)(=O)CBr
Calculated Properties
JChem
Acid pKa
19.21202
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6256113
LogD (pH = 7.4)
2.6256113
Log P
2.6256113
Molar Refractivity
77.2708
Polarizability
31.183147
Polar Surface Area
71.52
Rotatable Bonds
4
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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