Molecule

ID:64341

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BBrFNO₂
Molecular Mass
301.9477632
Exact Mass
301.02849931
Charge
0
InChI
InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-15-9(14)8(7)13/h5-6H,1-4H3
InChIKey
IDLDFQKIZOVRPP-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccnc(c1Br)F
Isomeric Smiles
B1(c2c(c(ncc2)F)Br)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.977
LogD (pH = 7.4)
3.977
Log P
3.977
Molar Refractivity
62.4101
Polarizability
25.696114
Polar Surface Area
31.35
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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