Molecule

ID:66541

General Information
Structure
Molecular Formula
C₉H₉ClF₃N₃
Molecular Mass
251.6360696
Exact Mass
251.04370964
Charge
0
InChI
InChI=1S/C9H9ClF3N3/c10-6-5-7(16-3-1-2-4-16)15-8(14-6)9(11,12)13/h5H,1-4H2
InChIKey
YKFALRODPJFKTJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C(F)(F)F)N1CCCC1
Isomeric Smiles
c1(nc(cc(n1)N1CCCC1)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6808722
LogD (pH = 7.4)
3.6808724
Log P
3.6808724
Molar Refractivity
56.5061
Polarizability
19.64131
Polar Surface Area
29.02
Rotatable Bonds
2
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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