Molecule

ID:42655

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrF₃NO₃S
Molecular Mass
346.1209896
Exact Mass
344.92821075
Charge
0
InChI
InChI=1S/C9H7BrF3NO3S/c10-6-2-1-5(18-6)4(3-7(15)16)14-8(17)9(11,12)13/h1-2,4H,3H2,(H,14,17)(H,15,16)
InChIKey
XEBOCMNQLRLDOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(s1)Br)NC(=O)C(F)(F)F
Isomeric Smiles
c1c(sc(c1)C(NC(=O)C(F)(F)F)CC(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.7316806
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.39893365
LogD (pH = 7.4)
-1.4398131
Log P
2.6725826
Molar Refractivity
59.1122
Polarizability
22.941116
Polar Surface Area
66.4
Rotatable Bonds
5
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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