Molecule

ID:96357

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrF₃N₂O
Molecular Mass
335.1198096
Exact Mass
333.99285961
Charge
0
InChI
InChI=1S/C12H10BrF3N2O/c1-18-11(19-8-5-3-2-4-6-8)9(7-13)10(17-18)12(14,15)16/h2-6H,7H2,1H3
InChIKey
ZPLVOLPZNXRNTB-UHFFFAOYSA-N
Canonic Smiles
BrCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(c(n1C)Oc1ccccc1)CBr)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0271196
LogD (pH = 7.4)
4.02712
Log P
4.02712
Molar Refractivity
78.9076
Polarizability
25.199633
Polar Surface Area
27.05
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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