Molecule

ID:6809

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrClFO₂
Molecular Mass
253.4529232
Exact Mass
251.89889724
Charge
0
InChI
InChI=1S/C7H3BrClFO2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChIKey
TZFKKLGCVKORLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(F)c(cc1Cl)Br
Isomeric Smiles
C(=O)(c1c(cc(c(c1)F)Br)Cl)O
Calculated Properties
JChem
Acid pKa
2.7067668
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.42558452
LogD (pH = 7.4)
-0.35433903
Log P
3.146328
Molar Refractivity
45.9582
Polarizability
17.530083
Polar Surface Area
37.3
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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