Molecule

ID:43093

General Information
Structure
MolImage
Molecular Formula
C₇H₇FN₂O₂
Molecular Mass
170.1410832
Exact Mass
170.04915569
Charge
0
InChI
InChI=1S/C7H7FN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey
RQJZBCXRJPJGGV-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(C)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1c(cc(c(c1[N+](=O)[O-])N)C)F
Calculated Properties
JChem
Acid pKa
15.918112
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.390427
LogD (pH = 7.4)
2.3904274
Log P
2.3904274
Molar Refractivity
43.3407
Polarizability
14.901586
Polar Surface Area
71.84
Rotatable Bonds
1
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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