Molecule

ID:99195

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀F₃N₃O₂
Molecular Mass
319.3227096
Exact Mass
319.15076156
Charge
0
InChI
InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-7-6-19-11-5-4-9(8-10(11)18)14(15,16)17/h4-5,8,19H,6-7,18H2,1-3H3,(H,20,21)
InChIKey
LBPALYCQELHDIC-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCNc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
N(c1ccc(cc1N)C(F)(F)F)CCNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.5418
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.151752
LogD (pH = 7.4)
2.189556
Log P
2.1900601
Molar Refractivity
79.7487
Polarizability
28.580013
Polar Surface Area
76.38
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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