Molecule

ID:99990

General Information
Structure
Molecular Formula
C₁₃H₁₇BrF₃NO₂S
Molecular Mass
388.2437896
Exact Mass
387.01154645
Charge
0
InChI
InChI=1S/C13H17BrF3NO2S/c1-2-3-4-5-6-18-21(19,20)12-8-10(13(15,16)17)7-11(14)9-12/h7-9,18H,2-6H2,1H3
InChIKey
LIMOBULHWCCRRM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
Isomeric Smiles
O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NCCCCCC
Calculated Properties
JChem
Acid pKa
9.328378
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.662533
LogD (pH = 7.4)
4.658082
Log P
4.66259
Molar Refractivity
79.7847
Polarizability
30.831701
Polar Surface Area
46.17
Rotatable Bonds
7
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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