Molecule

ID:96869

General Information
Structure
Molecular Formula
C₁₁H₁₃BrF₃NO₃S
Molecular Mass
376.1900296
Exact Mass
374.97516094
Charge
0
InChI
InChI=1S/C11H13BrF3NO3S/c1-2-3-6-16-20(17,18)10-5-4-8(7-9(10)12)19-11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKey
RJZRYTZXGFVGDS-UHFFFAOYSA-N
Canonic Smiles
CCCCNS(=O)(=O)c1ccc(cc1Br)OC(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)NCCCC
Calculated Properties
JChem
Acid pKa
9.260508
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.326649
LogD (pH = 7.4)
4.321451
Log P
4.326716
Molar Refractivity
67.6793
Polarizability
28.065409
Polar Surface Area
55.4
Rotatable Bonds
6
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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