Molecule

ID:98404

General Information
Structure
MolImage
Molecular Formula
C₈H₃ClF₃NO₄
Molecular Mass
269.5619296
Exact Mass
268.97026992
Charge
0
InChI
InChI=1S/C8H3ClF3NO4/c9-5-4(7(16)17)3(6(14)15)2(1-13-5)8(10,11)12/h1H,(H,14,15)(H,16,17)
InChIKey
RPVDIEAEQRAQRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C(=O)O)c(Cl)ncc1C(F)(F)F
Isomeric Smiles
n1c(c(c(c(c1)C(F)(F)F)C(=O)O)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5579157
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7573256
LogD (pH = 7.4)
-3.937954
Log P
1.7728095
Molar Refractivity
50.2533
Polarizability
17.965351
Polar Surface Area
87.49
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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