Molecule

ID:12773

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉FN₂O₄
Molecular Mass
358.3635632
Exact Mass
358.13288532
Charge
0
InChI
InChI=1S/C17H17FN2.C2H2O4/c18-16-7-3-1-5-14(16)11-19-10-9-13-12-20-17-8-4-2-6-15(13)17;3-1(4)2(5)6/h1-8,12,19-20H,9-11H2;(H,3,4)(H,5,6)
InChIKey
BERGYHJLDUPPKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Fc1ccccc1CNCCc1c[nH]c2c1cccc2
Isomeric Smiles
c1cccc2c1[nH]cc2CCNCc1ccccc1F.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
17.167559
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.6557597
LogD (pH = 7.4)
1.9238199
Log P
3.786193
Molar Refractivity
79.9765
Polarizability
31.7881
Polar Surface Area
27.82
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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