Molecule

ID:95456

General Information
Structure
MolImage
Molecular Formula
C₁₉H₇F₈N₃O₉
Molecular Mass
573.2608056
Exact Mass
573.00545458
Charge
0
InChI
InChI=1S/C19H7F8N3O9/c20-16(21)18(24,25)19(26,27)17(22,23)5-39-15(32)10-3-6(28(33)34)1-8-12(10)13-9(14(8)31)2-7(29(35)36)4-11(13)30(37)38/h1-4,16H,5H2
InChIKey
GYLLYBQBCXMWHG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.423046
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.498272
LogD (pH = 7.4)
5.498272
Log P
5.498272
Molar Refractivity
108.2755
Polarizability
39.429287
Polar Surface Area
180.83
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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