Molecule

ID:41771

General Information
Structure
Molecular Formula
C₁₈H₁₈F₃N₃O
Molecular Mass
349.3502296
Exact Mass
349.14019687
Charge
0
InChI
InChI=1S/C18H18F3N3O/c19-18(20,21)14-3-7-16(8-4-14)23-9-11-24(12-10-23)17(25)13-1-5-15(22)6-2-13/h1-8H,9-12,22H2
InChIKey
CEDMZPJUWJVNSS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)N1CCN(CC1)C(=O)c1ccc(cc1)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.05438
LogD (pH = 7.4)
3.0583498
Log P
3.0584006
Molar Refractivity
92.1525
Polarizability
32.72213
Polar Surface Area
49.57
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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