Molecule

ID:6616

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O₄
Molecular Mass
264.1580896
Exact Mass
264.03579137
Charge
0
InChI
InChI=1S/C9H7F3N2O4/c1-5(15)13-7-3-2-6(18-9(10,11)12)4-8(7)14(16)17/h2-4H,1H3,(H,13,15)
InChIKey
UCLBQTSVYJDQRU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1[N+](=O)[O-])OC(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)NC(=O)C)[N+](=O)[O-])OC(F)(F)F
Calculated Properties
JChem
Acid pKa
11.824385
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5820518
LogD (pH = 7.4)
2.5820365
Log P
2.582052
Molar Refractivity
51.316
Polarizability
19.379608
Polar Surface Area
84.15
Rotatable Bonds
4
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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