Molecule

ID:100409

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrF₃N₂S
Molecular Mass
351.1854096
Exact Mass
349.97001599
Charge
0
InChI
InChI=1S/C12H10BrF3N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2
InChIKey
ODRCXBVIZHXSQF-UHFFFAOYSA-N
Canonic Smiles
NCCSc1cc(nc2c1cc(Br)cc2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2)Br)SCCN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7468611
LogD (pH = 7.4)
1.6849427
Log P
3.7348998
Molar Refractivity
74.1157
Polarizability
29.091742
Polar Surface Area
38.91
Rotatable Bonds
4
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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