Molecule

ID:97081

General Information
Structure
MolImage
Molecular Formula
C₇HClF₃NO₃
Molecular Mass
239.5359496
Exact Mass
238.95970524
Charge
0
InChI
InChI=1S/C7HClF3NO3/c8-7(13)2-1-3(9)4(10)5(11)6(2)12(14)15/h1H
InChIKey
AQWSIWXYNSYACC-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(F)c(c(c1[N+](=O)[O-])F)F
Isomeric Smiles
Fc1cc(c(c(c1F)F)[N+](=O)[O-])C(=O)Cl
Calculated Properties
JChem
Acid pKa
19.907057
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5322483
LogD (pH = 7.4)
2.5322483
Log P
2.5322483
Molar Refractivity
45.1466
Polarizability
15.798175
Polar Surface Area
62.89
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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