Molecule

ID:95455

General Information
Structure
MolImage
Molecular Formula
C₁₉H₇F₉N₂O₇
Molecular Mass
546.2537088
Exact Mass
546.01095455
Charge
0
InChI
InChI=1S/C19H7F9N2O7/c20-16(21,17(22,23)18(24,25)19(26,27)28)6-37-15(32)12-5-8(30(35)36)4-11-13(12)9-2-1-7(29(33)34)3-10(9)14(11)31/h1-5H,6H2
InChIKey
MAMCCBMOJCAAPF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(cc2c1c1ccc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
6.047048
LogD (pH = 7.4)
6.047048
Log P
6.047048
Molar Refractivity
101.8405
Polarizability
37.222042
Polar Surface Area
135.01
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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