Molecule

ID:100629

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrF₂N₂OS
Molecular Mass
385.2264464
Exact Mass
383.97435242
Charge
0
InChI
InChI=1S/C15H10F2N2OS.BrH/c16-10-5-3-6-11(17)14(10)19-15-18-12(8-21-15)9-4-1-2-7-13(9)20;/h1-8,20H,(H,18,19);1H
InChIKey
JBPFRDFOHQMKAY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1csc(n1)Nc1c(F)cccc1F.Br
Isomeric Smiles
n1c(Nc2c(cccc2F)F)scc1c1ccccc1O.Br
Calculated Properties
JChem
Acid pKa
8.335995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7702665
LogD (pH = 7.4)
4.7238717
Log P
4.7711287
Molar Refractivity
76.4038
Polarizability
29.732529
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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