Molecule

ID:9518

General Information
Structure
Molecular Formula
C₁₀H₆BrF₆NO
Molecular Mass
350.0551592
Exact Mass
348.95369514
Charge
0
InChI
InChI=1S/C10H6BrF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)
InChIKey
DCCKYVKUIKRMPU-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(NC(=O)CBr)cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.226977
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6894922
LogD (pH = 7.4)
3.6894915
Log P
3.6894922
Molar Refractivity
60.6051
Polarizability
21.25373
Polar Surface Area
29.1
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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