Molecule

ID:95066

General Information
Structure
Molecular Formula
C₇H₆F₂N₂O₃
Molecular Mass
204.1309464
Exact Mass
204.0346485
Charge
0
InChI
InChI=1S/C7H6F2N2O3/c8-7(9)14-6-2-1-4(11(12)13)3-5(6)10/h1-3,7H,10H2
InChIKey
ZLWYRUPJFBLFJZ-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1N)[N+](=O)[O-])F
Isomeric Smiles
O(c1c(cc(cc1)[N+](=O)[O-])N)C(F)F
Calculated Properties
JChem
Acid pKa
19.131065
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8533312
LogD (pH = 7.4)
1.8533902
Log P
1.853391
Molar Refractivity
44.5552
Polarizability
15.66638
Polar Surface Area
81.07
Rotatable Bonds
3
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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