Molecule
ID:65820
General Information
Molecular Formula
C₇H₅BrFNO₂
Molecular Mass
234.0225032
Exact Mass
232.94876863
Charge
0
InChI
InChI=1S/C7H5BrFNO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
VZFVWAWYEGYHJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)ccc(c1N)F
Isomeric Smiles
c1cc(c(c(c1Br)C(=O)O)N)F
Calculated Properties
JChem
Acid pKa
3.4977481
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.36946553
LogD (pH = 7.4)
-1.0127
Log P
2.3633573
Molar Refractivity
45.8538
Polarizability
16.681936
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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