Molecule

ID:22545

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrFN₂O₂S
Molecular Mass
283.1180232
Exact Mass
281.94738873
Charge
0
InChI
InChI=1S/C7H8BrFN2O2S/c1-14(12,13)7-3-5(9)6(11-10)2-4(7)8/h2-3,11H,10H2,1H3
InChIKey
GADQRCLYJDAYPC-UHFFFAOYSA-N
Canonic Smiles
NNc1cc(Br)c(cc1F)S(=O)(=O)C
Isomeric Smiles
N(N)c1c(cc(c(c1)Br)S(=O)(=O)C)F
Calculated Properties
JChem
Acid pKa
13.829669
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0943291
LogD (pH = 7.4)
1.115666
Log P
1.1166515
Molar Refractivity
57.6075
Polarizability
21.687117
Polar Surface Area
72.19
Rotatable Bonds
2
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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