Molecule

ID:100217

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClF₃N₄O
Molecular Mass
336.7405496
Exact Mass
336.09647349
Charge
0
InChI
InChI=1S/C13H16ClF3N4O/c14-10-6-9(13(15,16)17)7-19-12(10)21-3-1-8(2-4-21)5-11(22)20-18/h6-8H,1-5,18H2,(H,20,22)
InChIKey
PNYGUKOWGQISNF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CC1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)N1CCC(CC(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
11.802782
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.091077
LogD (pH = 7.4)
2.098155
Log P
2.0982618
Molar Refractivity
78.685
Polarizability
28.560163
Polar Surface Area
71.25
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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