Molecule

ID:6792

General Information
Structure
Molecular Formula
C₇H₅BrF₃N
Molecular Mass
240.0205096
Exact Mass
238.95574583
Charge
0
InChI
InChI=1S/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
InChIKey
QKRJIXSZTKOFTD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1Br)C(F)(F)F
Isomeric Smiles
c1(ccc(cc1Br)C(F)(F)F)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7904482
LogD (pH = 7.4)
2.790915
Log P
2.790921
Molar Refractivity
44.3549
Polarizability
15.838487
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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