Molecule

ID:97069

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey
FWLPYISRFBKEKV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])F
Isomeric Smiles
O(c1c(cc(cc1)F)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8982607
LogD (pH = 7.4)
1.8982607
Log P
1.8982607
Molar Refractivity
40.0623
Polarizability
14.552831
Polar Surface Area
55.05
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
No Data Available
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Molecule Details
References
Bioactivity
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