Molecule

ID:53698

General Information
Structure
MolImage
Molecular Formula
C₇H₂F₅NO₂
Molecular Mass
227.088296
Exact Mass
227.00056941
Charge
0
InChI
InChI=1S/C7H2F5NO2/c8-4-1-3(7(10,11)12)6(13(14)15)2-5(4)9/h1-2H
InChIKey
SRBJJMLYCCGXES-UHFFFAOYSA-N
Canonic Smiles
Fc1cc([N+](=O)[O-])c(cc1F)C(F)(F)F
Isomeric Smiles
c1(c(cc(c(c1)C(F)(F)F)[N+](=O)[O-])F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0764823
LogD (pH = 7.4)
3.0764823
Log P
3.0764823
Molar Refractivity
39.7892
Polarizability
13.615836
Polar Surface Area
45.82
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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