Molecule
ID:9015
General Information
Molecular Formula
C₆H₄F₂N₂O₂
Molecular Mass
174.1049664
Exact Mass
174.02408382
Charge
0
InChI
InChI=1S/C6H4F2N2O2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H,9H2
InChIKey
DIPGYZSCGXBTEU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1N)F)F
Isomeric Smiles
c1cc(c(c(c1[N+](=O)[O-])N)F)F
Calculated Properties
JChem
Polarizability
13.04661
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
11.666711
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0197077
LogD (pH = 7.4)
2.0196857
Log P
2.019708
Molar Refractivity
37.5117
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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