Molecule

ID:97366

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀F₅N₃O₄
Molecular Mass
473.393216
Exact Mass
473.13739724
Charge
0
InChI
InChI=1S/C21H20F5N3O4/c1-21(2,3)33-20(31)29-8-6-28(7-9-29)12-10-11(4-5-27-12)19(30)32-18-16(25)14(23)13(22)15(24)17(18)26/h4-5,10H,6-9H2,1-3H3
InChIKey
XHATYMDMSNXMKQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1F)F)OC(=O)c1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.536687
LogD (pH = 7.4)
4.5797057
Log P
4.5802846
Molar Refractivity
107.2786
Polarizability
39.38405
Polar Surface Area
71.97
Rotatable Bonds
6
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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