Molecule

ID:100398

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrF₃N₃
Molecular Mass
374.1989096
Exact Mass
373.04014416
Charge
0
InChI
InChI=1S/C15H15BrF3N3/c16-10-2-3-12-11(8-10)13(9-14(21-12)15(17,18)19)22-6-1-4-20-5-7-22/h2-3,8-9,20H,1,4-7H2
InChIKey
LYMSMOVYSJPGBI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
Isomeric Smiles
N1CCN(c2cc(nc3c2cc(cc3)Br)C(F)(F)F)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.60201675
LogD (pH = 7.4)
1.6039661
Log P
3.795427
Molar Refractivity
83.2532
Polarizability
31.94665
Polar Surface Area
28.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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