Molecule

ID:44500

General Information
Structure
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
InChIKey
WLKUSVNHZXUEFO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)ccc1[N+](=O)[O-]
Isomeric Smiles
c1cc(cc(c1[N+](=O)[O-])OC)F
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
39.0581
Polarizability
14.55232
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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