Molecule

ID:96815

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂FN₃O₄
Molecular Mass
339.3619832
Exact Mass
339.15943442
Charge
0
InChI
InChI=1S/C16H22FN3O4/c1-16(2,3)24-15(21)19-8-6-11(7-9-19)18-14-5-4-12(20(22)23)10-13(14)17/h4-5,10-11,18H,6-9H2,1-3H3
InChIKey
BCJBWJAUOWWQSC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)Nc1ccc(cc1F)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CCC(CC1)Nc1ccc(cc1F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.480634
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4556613
LogD (pH = 7.4)
2.4556613
Log P
2.4556613
Molar Refractivity
88.9444
Polarizability
32.7046
Polar Surface Area
87.39
Rotatable Bonds
5
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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