Molecule

ID:98752

General Information
Structure
Molecular Formula
C₇H₄BrF₃N₂O₃
Molecular Mass
301.0174696
Exact Mass
299.93573866
Charge
0
InChI
InChI=1S/C7H4BrF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
InChIKey
SXPYDXMWPDFJSH-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c(cc1OC(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
Nc1cc(c(cc1[N+](=O)[O-])OC(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
15.877406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.934168
LogD (pH = 7.4)
3.9341683
Log P
3.9341683
Molar Refractivity
48.7762
Polarizability
18.873182
Polar Surface Area
81.07
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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