Molecule

ID:99902

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₄
Molecular Mass
263.1700296
Exact Mass
263.0405424
Charge
0
InChI
InChI=1S/C10H8F3NO4/c1-18-9(15)4-6-2-3-7(10(11,12)13)5-8(6)14(16)17/h2-3,5H,4H2,1H3
InChIKey
WFQOIJIXNFOYCM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(ccc1CC(=O)OC)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
19.278944
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5747209
LogD (pH = 7.4)
2.5747209
Log P
2.5747209
Molar Refractivity
54.4289
Polarizability
19.977457
Polar Surface Area
69.44
Rotatable Bonds
5
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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