Molecule

ID:96258

General Information
Structure
Molecular Formula
C₁₁H₁₀ClF₆N₃O₂
Molecular Mass
365.6594192
Exact Mass
365.03657358
Charge
0
InChI
InChI=1S/C11H10ClF6N3O2/c1-2-23-8(22)21-9(10(13,14)15,11(16,17)18)20-6-4-3-5-19-7(6)12/h3-5,20H,2H2,1H3,(H,21,22)
InChIKey
GABMOUBHCIIMPE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)Nc1cccnc1Cl
Isomeric Smiles
N(C(C(F)(F)F)(C(F)(F)F)Nc1c(nccc1)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.7844367
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5010128
LogD (pH = 7.4)
2.7854214
Log P
3.520913
Molar Refractivity
69.4722
Polarizability
24.939507
Polar Surface Area
63.25
Rotatable Bonds
7
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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