Molecule

ID:100115

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrF₃N₂O₂S
Molecular Mass
369.1576296
Exact Mass
367.94419517
Charge
0
InChI
InChI=1S/C11H8BrF3N2O2S/c1-7-16-2-3-17(7)20(18,19)10-5-8(11(13,14)15)4-9(12)6-10/h2-6H,1H3
InChIKey
ZVTPURGJBDJHOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)S(=O)(=O)n1ccnc1C)C(F)(F)F
Isomeric Smiles
n1c(n(S(=O)(=O)c2cc(cc(c2)Br)C(F)(F)F)cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4867504
LogD (pH = 7.4)
2.5528896
Log P
2.5538156
Molar Refractivity
70.0703
Polarizability
27.021362
Polar Surface Area
51.96
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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