Molecule

ID:37896

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrF₃N₂O₂
Molecular Mass
287.0339496
Exact Mass
285.9564741
Charge
0
InChI
InChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)
InChIKey
DHXFUPHNMRHCSK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)Br)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1Br)C)CC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.6771214
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6351364
LogD (pH = 7.4)
-1.3914528
Log P
2.1111019
Molar Refractivity
59.4202
Polarizability
17.941368
Polar Surface Area
55.12
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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