Molecule

ID:98541

General Information
Structure
Molecular Formula
C₁₂H₁₄BBrF₂O₂
Molecular Mass
318.9501664
Exact Mass
318.02382853
Charge
0
InChI
InChI=1S/C12H14BBrF2O2/c1-11(2)12(3,4)18-13(17-11)8-5-7(14)6-9(15)10(8)16/h5-6H,1-4H3
InChIKey
PFZXDLSNBLEISL-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(B2OC(C(O2)(C)C)(C)C)c(c(c1)F)F
Isomeric Smiles
O1C(C(OB1c1cc(cc(c1F)F)Br)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.9712
LogD (pH = 7.4)
4.9712
Log P
4.9712
Molar Refractivity
63.7687
Polarizability
26.32477
Polar Surface Area
18.46
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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