Molecule

ID:50957

General Information
Structure
MolImage
Molecular Formula
C₉H₃BrF₆N₂O₃
Molecular Mass
381.0261392
Exact Mass
379.92312329
Charge
0
InChI
InChI=1S/C9H3BrF6N2O3/c10-4-2-6(18(20)21)5(1-3(4)8(11,12)13)17-7(19)9(14,15)16/h1-2H,(H,17,19)
InChIKey
PVDJYCKTHFOWDI-UHFFFAOYSA-N
Canonic Smiles
Brc1cc([N+](=O)[O-])c(cc1C(F)(F)F)NC(=O)C(F)(F)F
Isomeric Smiles
c1([N+](=O)[O-])c(cc(C(F)(F)F)c(c1)Br)NC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.445358
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9298234
LogD (pH = 7.4)
3.9261703
Log P
3.9298701
Molar Refractivity
62.8524
Polarizability
21.87016
Polar Surface Area
74.92
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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