Molecule

ID:96023

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₈ClF₂N₃O₃
Molecular Mass
457.8571264
Exact Mass
457.10047557
Charge
0
InChI
InChI=1S/C23H17F2N3O3.ClH/c1-14-9-11-27(12-10-14)21-20(26-15-3-6-17(31-2)7-4-15)22(29)28(23(21)30)16-5-8-18(24)19(25)13-16;/h3-13H,1-2H3;1H
InChIKey
MIXSGGAINRZVNG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC1=C([n+]2ccc(cc2)C)C(=O)N(C1=O)c1ccc(c(c1)F)F.[Cl-]
Isomeric Smiles
N1(c2cc(c(cc2)F)F)C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(cc1)OC.[Cl-]
Calculated Properties
JChem
Acid pKa
9.39461
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9156975
LogD (pH = 7.4)
-0.91980094
Log P
-0.9156449
Molar Refractivity
113.6834
Polarizability
41.390034
Polar Surface Area
62.52
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
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Molecule Details
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References
Bioactivity
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