Molecule

ID:95320

General Information
Structure
Molecular Formula
C₁₀H₁₁F₃N₂O₃
Molecular Mass
264.2011496
Exact Mass
264.07217688
Charge
0
InChI
InChI=1S/C10H11F3N2O3/c1-14(4-5-16)8-3-2-7(10(11,12)13)6-9(8)15(17)18/h2-3,6,16H,4-5H2,1H3
InChIKey
OTPQDFIVHJTZHW-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
Isomeric Smiles
[N+](=O)(c1cc(ccc1N(CCO)C)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
15.579718
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2090201
LogD (pH = 7.4)
2.2090204
Log P
2.2090204
Molar Refractivity
60.0773
Polarizability
20.883821
Polar Surface Area
69.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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