Molecule

ID:100172

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆F₆N₃O₃P
Molecular Mass
359.2058202
Exact Mass
359.08334734
Charge
0
InChI
InChI=1S/C9H16N3O3.F6P/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14;1-7(2,3,4,5)6/h5-6H2,1-4H3;/q+1;-1
InChIKey
STWZCCVNXFLDDD-UHFFFAOYSA-N
Canonic Smiles
F[P-](F)(F)(F)(F)F.O=C1CCC(=O)N1OC(=[N+](C)C)N(C)C
Isomeric Smiles
[P-](F)(F)(F)(F)(F)F.O(N1C(=O)CCC1=O)C(=[N+](C)C)N(C)C
Calculated Properties
JChem
Acid pKa
17.644016
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-3.8706825
LogD (pH = 7.4)
-3.8706825
Log P
-3.8706825
Molar Refractivity
65.131
Polarizability
20.799934
Polar Surface Area
52.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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