Molecule

ID:8014

General Information
Structure
Molecular Formula
C₁₁H₆BrClF₃N
Molecular Mass
324.5242496
Exact Mass
322.93242354
Charge
0
InChI
InChI=1S/C11H6BrClF3N/c12-5-6-1-2-9-7(3-6)8(13)4-10(17-9)11(14,15)16/h1-4H,5H2
InChIKey
SJBKLFYWXYFAGT-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)C(F)(F)F)Cl)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7713804
LogD (pH = 7.4)
4.7713814
Log P
4.7713814
Molar Refractivity
63.2362
Polarizability
24.64896
Polar Surface Area
12.89
Rotatable Bonds
2
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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