Molecule

ID:5194

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇ClF₃N₅O₃
Molecular Mass
467.8288896
Exact Mass
467.09720177
Charge
0
InChI
InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
InChIKey
ZIGSBBKEPNQXRG-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1c(Cl)cnc(c1=O)NCC(c1cccc[n+]1[O-])(F)F)NCc1ccccc1F
Isomeric Smiles
c1[n+](c(ccc1)C(CNc1c(=O)n(c(cn1)Cl)CC(=O)NCc1ccccc1F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
12.458907
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1434978
LogD (pH = 7.4)
1.1436412
Log P
1.1436465
Molar Refractivity
120.2774
Polarizability
40.649033
Polar Surface Area
99.26
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.92
LOG S
-5.17
Solubility (Water)
3.14e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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