Molecule

ID:28375

General Information
Structure
Molecular Formula
C₁₂H₁₁F₃N₄O
Molecular Mass
284.2371496
Exact Mass
284.08849565
Charge
0
InChI
InChI=1S/C12H11F3N4O/c1-20-9-5-3-2-4-7(9)8-6-10(12(13,14)15)18-11(17-8)19-16/h2-6H,16H2,1H3,(H,17,18,19)
InChIKey
NZBFWZXOQZMNAX-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nc(NN)nc(c1)C(F)(F)F
Isomeric Smiles
c1(nc(nc(C(F)(F)F)c1)NN)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
14.970048
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.2430825
LogD (pH = 7.4)
3.2477057
Log P
3.2592673
Molar Refractivity
69.2041
Polarizability
25.642374
Polar Surface Area
73.06
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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