Molecule

ID:96478

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrF₃NO
Molecular Mass
334.1317496
Exact Mass
332.99761064
Charge
0
InChI
InChI=1S/C13H11BrF3NO/c1-8-3-4-9(2)18(8)12-6-5-10(7-11(12)14)19-13(15,16)17/h3-7H,1-2H3
InChIKey
WYUNFFFYRXWGIH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(n1c1ccc(cc1Br)OC(F)(F)F)C
Isomeric Smiles
n1(c2c(cc(cc2)OC(F)(F)F)Br)c(ccc1C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.0651
LogD (pH = 7.4)
5.0651
Log P
5.0651
Molar Refractivity
76.8029
Polarizability
26.557695
Polar Surface Area
14.16
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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