Molecule

ID:98277

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrF₅NOS
Molecular Mass
314.071016
Exact Mass
312.91953789
Charge
0
InChI
InChI=1S/C6H5BrF5NOS/c7-4-1-3(2-5(13)6(4)14)15(8,9,10,11)12/h1-2,14H,13H2
InChIKey
XJKQOTKYJNGCJM-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1O)Br)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(c(c1)N)O)Br)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
7.327192
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.6469946
LogD (pH = 7.4)
3.3157778
Log P
3.6534
Molar Refractivity
53.0407
Polarizability
19.16747
Polar Surface Area
46.25
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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