Molecule

ID:96020

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅ClFN₃O₃
Molecular Mass
399.8028032
Exact Mass
399.07859726
Charge
0
InChI
InChI=1S/C20H14FN3O3.ClH/c21-14-6-4-7-15(12-14)22-17-18(23-9-2-1-3-10-23)20(26)24(19(17)25)13-16-8-5-11-27-16;/h1-12H,13H2;1H
InChIKey
QROGFLBYWKLHBU-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)NC1=C([n+]2ccccc2)C(=O)N(C1=O)Cc1ccco1.[Cl-]
Isomeric Smiles
N1(C(=O)C(=C(C1=O)Nc1cc(ccc1)F)[n+]1ccccc1)Cc1ccco1.[Cl-]
Calculated Properties
JChem
Acid pKa
9.397377
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2873878
LogD (pH = 7.4)
-2.2914655
Log P
-2.2873356
Molar Refractivity
99.1885
Polarizability
36.156345
Polar Surface Area
66.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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