Molecule

ID:6861

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrFN
Molecular Mass
190.0130032
Exact Mass
188.95893939
Charge
0
InChI
InChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKey
YTMVYYAKOPIJCZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)F)Br
Isomeric Smiles
c1cc(cc(c1Br)F)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0551112
LogD (pH = 7.4)
2.055766
Log P
2.0557745
Molar Refractivity
38.5976
Polarizability
14.130239
Polar Surface Area
26.02
Rotatable Bonds
0
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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