Molecule

ID:7235

General Information
Structure
MolImage
Molecular Formula
C₇H₇FN₂O₂
Molecular Mass
170.1410832
Exact Mass
170.04915569
Charge
0
InChI
InChI=1S/C7H7FN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
InChIKey
QELGNVHWXQYICY-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1[N+](=O)[O-])F
Isomeric Smiles
c1c(cc(c(c1)NC)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
14.964332
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1787097
LogD (pH = 7.4)
2.17871
Log P
2.17871
Molar Refractivity
43.7929
Polarizability
14.970385
Polar Surface Area
57.85
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
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References
Bioactivity
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