Molecule

ID:69130

General Information
Structure
MolImage
Molecular Formula
C₄H₂BrF₃N₂S
Molecular Mass
247.0362896
Exact Mass
245.90741573
Charge
0
InChI
InChI=1S/C4H2BrF3N2S/c5-2-1(4(6,7)8)10-3(9)11-2/h(H2,9,10)
InChIKey
DSEAYBLLHONPRM-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)C(F)(F)F)Br
Isomeric Smiles
s1c(nc(c1Br)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
15.764633
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6857846
LogD (pH = 7.4)
2.6858096
Log P
2.68581
Molar Refractivity
37.8245
Polarizability
14.187712
Polar Surface Area
38.91
Rotatable Bonds
1
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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