Molecule

ID:96241

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrF₃N₅O₂
Molecular Mass
432.1952296
Exact Mass
431.02047134
Charge
0
InChI
InChI=1S/C15H13BrF3N5O2/c16-10-1-3-11(4-2-10)24-14(20-21-22-24)12(13(25)15(17,18)19)9-23-5-7-26-8-6-23/h1-4,9H,5-8H2
InChIKey
LCJJZCLQTZFCBV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1nnnc1/C(=C/N1CCOCC1)/C(=O)C(F)(F)F
Isomeric Smiles
n1(c2ccc(cc2)Br)c(nnn1)/C(=C/N1CCOCC1)/C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.2162158
LogD (pH = 7.4)
3.2162452
Log P
3.2162457
Molar Refractivity
93.1187
Polarizability
33.843884
Polar Surface Area
73.14
Rotatable Bonds
5
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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