Molecule

ID:96600

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrClF₃N₃O
Molecular Mass
400.6219696
Exact Mass
398.99608642
Charge
0
InChI
InChI=1S/C13H14BrClF3N3O/c14-2-1-11(22)20-3-5-21(6-4-20)12-10(15)7-9(8-19-12)13(16,17)18/h7-8H,1-6H2
InChIKey
WZRZPHXDVRGIAV-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1cc(cc(c1N1CCN(CC1)C(=O)CCBr)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9694562
LogD (pH = 7.4)
2.9737782
Log P
2.9738336
Molar Refractivity
82.1791
Polarizability
30.135809
Polar Surface Area
36.44
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
No Data Available
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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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