Molecule

ID:68628

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₄N₂O₂
Molecular Mass
224.1124728
Exact Mass
224.02089026
Charge
0
InChI
InChI=1S/C7H4F4N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
InChIKey
WOSGMZUIHAFPSS-UHFFFAOYSA-N
Canonic Smiles
Fc1cc([N+](=O)[O-])c(cc1C(F)(F)F)N
Isomeric Smiles
C(c1c(cc(c(c1)N)[N+](=O)[O-])F)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.638303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7548544
LogD (pH = 7.4)
2.7548544
Log P
2.7548544
Molar Refractivity
43.269
Polarizability
14.786975
Polar Surface Area
69.16
Rotatable Bonds
2
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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