Molecule

ID:15303

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₃
Molecular Mass
222.1214096
Exact Mass
222.02522669
Charge
0
InChI
InChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-2-1-4(12(13)14)3-5(6)11/h1-3H,11H2
InChIKey
QMEGHVYHZCJNOH-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1OC(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)N)OC(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.847425
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5153823
LogD (pH = 7.4)
2.5154152
Log P
2.5154157
Molar Refractivity
41.1534
Polarizability
15.634576
Polar Surface Area
81.07
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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