Molecule

ID:100482

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrF₃N₂O
Molecular Mass
323.1091096
Exact Mass
321.99285961
Charge
0
InChI
InChI=1S/C11H10BrF3N2O/c12-7-4-6(11(13,14)15)5-8-10(7)17-9(16-8)2-1-3-18/h4-5,18H,1-3H2,(H,16,17)
InChIKey
MBIDMDLISUPTFB-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc2c([nH]1)cc(cc2Br)C(F)(F)F
Isomeric Smiles
[nH]1c2c(c(cc(c2)C(F)(F)F)Br)nc1CCCO
Calculated Properties
JChem
Acid pKa
11.925422
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4996166
LogD (pH = 7.4)
2.7335
Log P
2.7375958
Molar Refractivity
64.1623
Polarizability
24.831404
Polar Surface Area
48.91
Rotatable Bonds
4
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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