Molecule

ID:130896

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrF₃N₃O₃
Molecular Mass
396.1598296
Exact Mass
395.00923795
Charge
0
InChI
InChI=1S/C11H12BrN3O.C2HF3O2/c1-6(13)11(16)15-10-5-14-9-3-2-7(12)4-8(9)10;3-2(4,5)1(6)7/h2-6,14H,13H2,1H3,(H,15,16);(H,6,7)/t6-;/m1./s1
InChIKey
WHHOFWHQZNCRPY-FYZOBXCZSA-N
Canonic Smiles
OC(=O)C(F)(F)F.C[C@H](C(=O)Nc1c[nH]c2c1cc(Br)cc2)N
Isomeric Smiles
C[C@H](C(=O)Nc1c[nH]c2c1cc(cc2)Br)N.C(=O)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
12.036714
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-0.8305954
LogD (pH = 7.4)
0.83801305
Log P
1.7231052
Molar Refractivity
67.4839
Polarizability
26.496147
Polar Surface Area
70.91
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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