Molecule

ID:66542

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClF₃N₃O
Molecular Mass
267.6354696
Exact Mass
267.03862426
Charge
0
InChI
InChI=1S/C9H9ClF3N3O/c10-6-5-7(16-1-3-17-4-2-16)15-8(14-6)9(11,12)13/h5H,1-4H2
InChIKey
CBYBNUMRYGBXOS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C(F)(F)F)N1CCOCC1
Isomeric Smiles
N1(CCOCC1)c1nc(nc(c1)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.0132072
LogD (pH = 7.4)
3.0132074
Log P
3.0132074
Molar Refractivity
58.0396
Polarizability
20.4372
Polar Surface Area
38.25
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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