Molecule

ID:95271

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClF₃N₂O₂
Molecular Mass
322.7106696
Exact Mass
322.06959004
Charge
0
InChI
InChI=1S/C13H14ClF3N2O2/c14-10-8-11(18-5-3-1-2-4-6-18)12(19(20)21)7-9(10)13(15,16)17/h7-8H,1-6H2
InChIKey
LJEAGBNLQNOMQL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(cc1N1CCCCCC1)Cl)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N1CCCCCC1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.7980986
LogD (pH = 7.4)
4.798102
Log P
4.798102
Molar Refractivity
75.3328
Polarizability
26.863993
Polar Surface Area
49.06
Rotatable Bonds
3
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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