Molecule

ID:100130

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClF₃NO
Molecular Mass
275.6541696
Exact Mass
275.03247625
Charge
0
InChI
InChI=1S/C12H9ClF3NO/c1-6-3-4-7-10(11(6)13)8(18-2)5-9(17-7)12(14,15)16/h3-5H,1-2H3
InChIKey
YWNBUMKBFZRYDW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(nc2c1c(Cl)c(cc2)C)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2Cl)C)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3543005
LogD (pH = 7.4)
4.354393
Log P
4.354394
Molar Refractivity
61.8902
Polarizability
24.196756
Polar Surface Area
22.12
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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