Molecule

ID:96552

General Information
Structure
Molecular Formula
C₇H₅BrFNO₂
Molecular Mass
234.0225032
Exact Mass
232.94876863
Charge
0
InChI
InChI=1S/C7H5BrFNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
LTOCPZGBNWZMBA-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Br)c(c(c1)C(=O)O)N
Isomeric Smiles
O=C(c1c(c(cc(c1)F)Br)N)O
Calculated Properties
JChem
Acid pKa
4.200321
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.026145
LogD (pH = 7.4)
-0.6826954
Log P
2.3633573
Molar Refractivity
45.8538
Polarizability
16.682562
Polar Surface Area
63.32
Rotatable Bonds
1
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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