Molecule

ID:96497

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₃N₄O₇P
Molecular Mass
490.3270906
Exact Mass
490.08652023
Charge
0
InChI
InChI=1S/C18H18F3N4O7P/c1-3-31-33(30,32-4-2)17(12-6-5-7-13(10-12)18(19,20)21)23-22-15-9-8-14(24(26)27)11-16(15)25(28)29/h5-11,22H,3-4H2,1-2H3
InChIKey
SLXSBHJRVOBBGZ-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1cccc(c1)C(F)(F)F)OCC
Isomeric Smiles
P(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1cccc(c1)C(F)(F)F)(OCC)OCC
Calculated Properties
JChem
Acid pKa
6.8876357
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
6.116259
LogD (pH = 7.4)
5.5357203
Log P
6.133287
Molar Refractivity
113.7117
Polarizability
40.897427
Polar Surface Area
151.56
Rotatable Bonds
11
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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