Molecule
ID:45138
General Information
Molecular Formula
C₇H₄F₃IN₂O₂
Molecular Mass
332.0185396
Exact Mass
331.92696004
Charge
0
InChI
InChI=1S/C7H4F3IN2O2/c8-7(9,10)3-1-5(12)4(11)2-6(3)13(14)15/h1-2H,12H2
InChIKey
LIFWKVXKKCOJPY-UHFFFAOYSA-N
Canonic Smiles
Ic1cc([N+](=O)[O-])c(cc1N)C(F)(F)F
Isomeric Smiles
c1(c(cc(c(c1)I)N)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.57746
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8910968
LogD (pH = 7.4)
2.891097
Log P
2.891097
Molar Refractivity
57.4193
Polarizability
20.440954
Polar Surface Area
71.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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