Molecule

ID:3153

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrF₃N₃O₂S
Molecular Mass
446.2416496
Exact Mass
444.97074427
Charge
0
InChI
InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKey
OYZKFVIVPRQRQQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
Isomeric Smiles
c1c(c2ccc(cc2)Br)n(c2ccc(cc2)S(=O)(=O)N)nc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.701104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.26477
LogD (pH = 7.4)
4.2645807
Log P
4.264773
Molar Refractivity
94.8158
Polarizability
37.564213
Polar Surface Area
77.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.66
LOG S
-5.25
Solubility (Water)
2.51e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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