Molecule

ID:96157

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrF₃N₂O₂
Molecular Mass
313.0712296
Exact Mass
311.97212417
Charge
0
InChI
InChI=1S/C9H8BrF3N2O2/c1-17-8-6(9(11,12)13)2-5(4-14-8)15-7(16)3-10/h2,4H,3H2,1H3,(H,15,16)
InChIKey
JLJPZUJNZBJGRN-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cnc(c(c1)C(F)(F)F)OC
Isomeric Smiles
n1cc(cc(c1OC)C(F)(F)F)NC(=O)CBr
Calculated Properties
JChem
Acid pKa
12.53907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.030739
LogD (pH = 7.4)
2.0307543
Log P
2.0307577
Molar Refractivity
59.2512
Polarizability
21.313189
Polar Surface Area
51.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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