Molecule

ID:28310

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₂N₃O₄
Molecular Mass
235.1449864
Exact Mass
235.04046216
Charge
0
InChI
InChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)
InChIKey
DDUHAPRAGZZKCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C(F)F
Isomeric Smiles
c1(c(nn(c1C)CC(=O)O)C(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.9159284
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9739993
LogD (pH = 7.4)
-2.9190958
Log P
0.56467885
Molar Refractivity
58.2507
Polarizability
16.909883
Polar Surface Area
100.94
Rotatable Bonds
4
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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