Molecule

ID:100728

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrFN₂OS
Molecular Mass
367.2359832
Exact Mass
365.98377423
Charge
0
InChI
InChI=1S/C15H11FN2OS.BrH/c16-10-4-3-5-11(8-10)17-15-18-13(9-20-15)12-6-1-2-7-14(12)19;/h1-9,19H,(H,17,18);1H
InChIKey
RNSGKZFYEOXQAZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)Nc1scc(n1)c1ccccc1O.Br
Isomeric Smiles
n1c(Nc2cccc(c2)F)scc1c1ccccc1O.Br
Calculated Properties
JChem
Acid pKa
9.081806
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.6280155
LogD (pH = 7.4)
4.6195397
Log P
4.6284266
Molar Refractivity
76.1874
Polarizability
30.032927
Polar Surface Area
45.15
Rotatable Bonds
3
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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