Molecule

ID:43428

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃NO
Molecular Mass
211.5689096
Exact Mass
211.00117613
Charge
0
InChI
InChI=1S/C7H5ClF3NO/c8-5-1-4(7(9,10)11)2-12-6(5)3-13/h1-2,13H,3H2
InChIKey
GJPVRQMKHNSMCO-UHFFFAOYSA-N
Canonic Smiles
OCc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1c(cnc(c1Cl)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.920719
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.551489
LogD (pH = 7.4)
1.5515873
Log P
1.5515887
Molar Refractivity
40.9733
Polarizability
15.253131
Polar Surface Area
33.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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