Molecule

ID:96143

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClF₃N₃O₂
Molecular Mass
309.6721496
Exact Mass
309.04918895
Charge
0
InChI
InChI=1S/C11H11ClF3N3O2/c1-6(2)17-18-10(19)7-3-8(12)16-9(4-7)20-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,18,19)
InChIKey
JJWIJHZTRDWJNG-UHFFFAOYSA-N
Canonic Smiles
CC(=NNC(=O)c1cc(OCC(F)(F)F)nc(c1)Cl)C
Isomeric Smiles
n1c(cc(cc1OCC(F)(F)F)C(=O)NN=C(C)C)Cl
Calculated Properties
JChem
Acid pKa
9.287432
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.382034
LogD (pH = 7.4)
2.377148
Log P
2.3820984
Molar Refractivity
67.7243
Polarizability
24.45644
Polar Surface Area
63.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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