Molecule

ID:6728

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₃N₂O₃
Molecular Mass
208.0948296
Exact Mass
208.00957663
Charge
0
InChI
InChI=1S/C6H3F3N2O3/c7-6(8,9)4-1-3(11(13)14)2-10-5(4)12/h1-2H,(H,10,12)
InChIKey
BHUILUYFGJBXHQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)C(F)(F)F)O
Isomeric Smiles
c1(cnc(c(c1)C(F)(F)F)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.816406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8622428
LogD (pH = 7.4)
1.7261717
Log P
1.8642982
Molar Refractivity
38.4897
Polarizability
13.661076
Polar Surface Area
76.26
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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