Molecule

ID:94911

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₂NO₃
Molecular Mass
189.1163064
Exact Mass
189.02374947
Charge
0
InChI
InChI=1S/C7H5F2NO3/c1-13-5-3-2-4(10(11)12)6(8)7(5)9/h2-3H,1H3
InChIKey
KDXIYOKCZFOFOR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1F)F)[N+](=O)[O-]
Isomeric Smiles
O(c1c(c(c(cc1)[N+](=O)[O-])F)F)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0409627
LogD (pH = 7.4)
2.0409627
Log P
2.0409627
Molar Refractivity
39.2745
Polarizability
14.425578
Polar Surface Area
52.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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