Molecule

ID:32775

General Information
Structure
MolImage
Molecular Formula
C₇H₄BBrClF₃O₂
Molecular Mass
303.2686696
Exact Mass
301.91283411
Charge
0
InChI
InChI=1S/C7H4BBrClF3O2/c9-5-2-3(7(11,12)13)1-4(6(5)10)8(14)15/h1-2,14-15H
InChIKey
DBIZIJSYGAIRIZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(cc(c1Cl)Br)C(F)(F)F)O
Isomeric Smiles
c1(c(c(cc(c1)C(F)(F)F)Br)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.249957
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8316326
LogD (pH = 7.4)
3.7752936
Log P
3.8324
Molar Refractivity
49.0048
Polarizability
19.992212
Polar Surface Area
40.46
Rotatable Bonds
2
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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