Molecule

ID:100312

General Information
Structure
MolImage
Molecular Formula
C₇H₂F₃NO₄
Molecular Mass
221.0902896
Exact Mass
220.99359221
Charge
0
InChI
InChI=1S/C7H2F3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1H,(H,12,13)
InChIKey
BCMIOBTWFPSPJJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(c(c1F)F)F
Isomeric Smiles
OC(=O)c1c(c(c(c(c1)[N+](=O)[O-])F)F)F
Calculated Properties
JChem
Acid pKa
2.5953298
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8138352
LogD (pH = 7.4)
-1.5081011
Log P
1.9989188
Molar Refractivity
40.2839
Polarizability
14.395932
Polar Surface Area
80.44
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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