Molecule

ID:58562

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₄F₃N₃O₂
Molecular Mass
489.5729696
Exact Mass
489.260312
Charge
0
InChI
InChI=1S/C27H34F3N3O2/c1-35-26(34)11-10-22-20-31(19-21-6-3-2-4-7-21)13-12-25(22)33-16-14-32(15-17-33)24-9-5-8-23(18-24)27(28,29)30/h2-9,18,22,25H,10-17,19-20H2,1H3
InChIKey
YLTSIGBAKSDRNV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC1CN(CCC1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
Isomeric Smiles
c1(cc(ccc1)C(F)(F)F)N1CCN(CC1)C1CCN(CC1CCC(=O)OC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.14329351
LogD (pH = 7.4)
2.5098982
Log P
4.7516503
Molar Refractivity
132.627
Polarizability
50.146774
Polar Surface Area
36.02
Rotatable Bonds
9
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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