Molecule
ID:42665
General Information
Molecular Formula
C₇H₇FN₂O₂
Molecular Mass
170.1410832
Exact Mass
170.04915569
Charge
0
InChI
InChI=1S/C7H7FN2O2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey
CRPZQUGQOPIFPQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1N)C)F
Isomeric Smiles
c1(ccc(c(c1C)N)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
14.5803175
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3904274
LogD (pH = 7.4)
2.3904274
Log P
2.3904274
Molar Refractivity
43.3407
Polarizability
14.902228
Polar Surface Area
71.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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