Molecule

ID:73086

General Information
Structure
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Molecular Formula
C₂₂H₂₂FN₃O₃
Molecular Mass
395.4267832
Exact Mass
395.1645198
Charge
0
InChI
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
InChIKey
FPCCSQOGAWCVBH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
11.424021
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8247793
LogD (pH = 7.4)
3.361728
Log P
3.6093197
Molar Refractivity
109.1073
Polarizability
40.334778
Polar Surface Area
69.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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