Molecule

ID:55899

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClF₃N₃O₂
Molecular Mass
309.6721496
Exact Mass
309.04918895
Charge
0
InChI
InChI=1S/C11H11ClF3N3O2/c12-7-8(10(19)20)17-18-6(11(13,14)15)3-5(4-1-2-4)16-9(7)18/h4-6,16H,1-3H2,(H,19,20)
InChIKey
YVHBDEDCNAKORF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1Cl)NC(CC2C(F)(F)F)C1CC1
Isomeric Smiles
c12n(nc(c1Cl)C(=O)O)C(C(F)(F)F)CC(N2)C1CC1
Calculated Properties
JChem
Acid pKa
3.7796602
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.63170487
LogD (pH = 7.4)
-0.9176499
Log P
2.3542953
Molar Refractivity
75.7264
Polarizability
23.653816
Polar Surface Area
67.15
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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