Molecule

ID:98014

General Information
Structure
Molecular Formula
C₈H₅ClF₃NO₂
Molecular Mass
239.5790096
Exact Mass
238.99609075
Charge
0
InChI
InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-6(9)13-3-5(4)8(10,11)12/h2-3H,1H3
InChIKey
NJEVEXBNCLQMAJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)ncc1C(F)(F)F
Isomeric Smiles
n1c(cc(c(c1)C(F)(F)F)C(=O)OC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4611206
LogD (pH = 7.4)
2.4611206
Log P
2.4611206
Molar Refractivity
47.7662
Polarizability
17.330473
Polar Surface Area
39.19
Rotatable Bonds
3
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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