Molecule

ID:62544

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅BrFN₅O₃
Molecular Mass
482.3466032
Exact Mass
481.11247991
Charge
0
InChI
InChI=1S/C20H24FN5O3.BrH/c1-22-17-9-16(23-18(24-17)11-25(2)20(28)12-29-3)13-8-19(27)26(10-13)15-6-4-14(21)5-7-15;/h4-7,9,13H,8,10-12H2,1-3H3,(H,22,23,24);1H
InChIKey
ZBUBJXYFZIFKFR-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)N(Cc1nc(cc(n1)NC)C1CC(=O)N(C1)c1ccc(cc1)F)C.Br
Isomeric Smiles
N1(C(=O)CC(c2nc(nc(c2)NC)CN(C(=O)COC)C)C1)c1ccc(cc1)F.Br
Calculated Properties
JChem
Acid pKa
19.249098
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.971917
LogD (pH = 7.4)
0.9796951
Log P
0.97979516
Molar Refractivity
107.1899
Polarizability
39.792957
Polar Surface Area
87.66
Rotatable Bonds
7
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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