Molecule
ID:50776
General Information
Molecular Formula
C₇H₃BrClF₃O
Molecular Mass
275.4503296
Exact Mass
273.90078906
Charge
0
InChI
InChI=1S/C7H3BrClF3O/c8-4-2-5(9)3(1-6(4)13)7(10,11)12/h1-2,13H
InChIKey
PLBFOFZIFTVEHV-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c(cc1C(F)(F)F)O
Isomeric Smiles
c1(C(F)(F)F)c(cc(c(c1)O)Br)Cl
Calculated Properties
JChem
Acid pKa
7.2723446
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9131055
LogD (pH = 7.4)
3.555029
Log P
3.9203262
Molar Refractivity
46.4402
Polarizability
17.43544
Polar Surface Area
20.23
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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