Molecule

ID:44384

General Information
Structure
Molecular Formula
C₁₁H₆F₃N₅O₂
Molecular Mass
297.1928496
Exact Mass
297.04735912
Charge
0
InChI
InChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2
InChIKey
CHSSXZWQMONVKB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])n1c(c(cn1)C#N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.993219
LogD (pH = 7.4)
1.9933565
Log P
1.9933583
Molar Refractivity
67.3934
Polarizability
23.623825
Polar Surface Area
113.45
Rotatable Bonds
3
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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