Molecule

ID:42271

General Information
Structure
Molecular Formula
C₁₁H₁₁F₃N₂O₄
Molecular Mass
292.2112496
Exact Mass
292.0670915
Charge
0
InChI
InChI=1S/C11H11F3N2O4/c1-20-10(17)4-5-15-8-3-2-7(11(12,13)14)6-9(8)16(18)19/h2-3,6,15H,4-5H2,1H3
InChIKey
ZMWWTDBPGFNEJY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])NCCC(=O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.090649
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7747467
LogD (pH = 7.4)
2.7747467
Log P
2.7747467
Molar Refractivity
65.1033
Polarizability
22.941822
Polar Surface Area
84.15
Rotatable Bonds
7
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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