Molecule

ID:45107

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrF₃N₂O₂
Molecular Mass
285.0180696
Exact Mass
283.94082404
Charge
0
InChI
InChI=1S/C7H4BrF3N2O2/c8-4-2-6(13(14)15)3(1-5(4)12)7(9,10)11/h1-2H,12H2
InChIKey
JKBIJDHHUDCWQW-UHFFFAOYSA-N
Canonic Smiles
Brc1cc([N+](=O)[O-])c(cc1N)C(F)(F)F
Isomeric Smiles
c1(c([N+](=O)[O-])cc(c(c1)N)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.43617
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7309048
LogD (pH = 7.4)
2.730905
Log P
2.730905
Molar Refractivity
51.6796
Polarizability
18.047245
Polar Surface Area
71.84
Rotatable Bonds
2
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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