Molecule

ID:37993

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClF₃N₃O₂
Molecular Mass
345.7042496
Exact Mass
345.04918895
Charge
0
InChI
InChI=1S/C14H11ClF3N3O2/c15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-5,8-9,19H,6H2,(H,22,23)
InChIKey
RQMWBEVLHVOEIT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1Cl)NC(CC2C(F)(F)F)c1ccccc1
Isomeric Smiles
c12n(nc(c1Cl)C(=O)O)C(C(F)(F)F)CC(N2)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7794805
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5754524
LogD (pH = 7.4)
0.026177075
Log P
3.2981913
Molar Refractivity
88.397
Polarizability
28.239666
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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