Molecule

ID:99733

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₃NO₂
Molecular Mass
284.0300096
Exact Mass
282.94557507
Charge
0
InChI
InChI=1S/C8H5BrF3NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-4H,(H,13,14)
InChIKey
SPMBDIDHPBXCCV-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ccc(cc1Br)OC(F)(F)F
Isomeric Smiles
N(c1c(cc(cc1)OC(F)(F)F)Br)C=O
Calculated Properties
JChem
Acid pKa
13.963894
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3621216
LogD (pH = 7.4)
3.3621216
Log P
3.3621216
Molar Refractivity
47.1236
Polarizability
18.6376
Polar Surface Area
38.33
Rotatable Bonds
3
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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