Molecule

ID:97584

General Information
Structure
Molecular Formula
C₆H₆BrF₅N₂S
Molecular Mass
313.086256
Exact Mass
311.9355223
Charge
0
InChI
InChI=1S/C6H6BrF5N2S/c7-4-1-3(2-5(13)6(4)14)15(8,9,10,11)12/h1-2H,13-14H2
InChIKey
LDZBFYUBQXIWJJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1N)Br)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(c(c1)Br)N)N)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.886641
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1545763
LogD (pH = 7.4)
3.1545997
Log P
3.1546
Molar Refractivity
55.7602
Polarizability
19.586224
Polar Surface Area
52.04
Rotatable Bonds
1
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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