Molecule

ID:42016

General Information
Structure
Molecular Formula
C₁₁H₁₁F₃N₄O₄
Molecular Mass
320.2246496
Exact Mass
320.07323951
Charge
0
InChI
InChI=1S/C11H11F3N4O4/c12-11(13,14)7-5-8(17(19)20)10(9(6-7)18(21)22)16-3-1-15-2-4-16/h5-6,15H,1-4H2
InChIKey
ADMOXSJPOKMGFZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1N1CCNCC1)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N1CCNCC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.57778746
LogD (pH = 7.4)
1.0537524
Log P
2.303178
Molar Refractivity
71.8651
Polarizability
24.916265
Polar Surface Area
106.91
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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