Molecule

ID:95430

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClF₃N₄O₃S
Molecular Mass
452.8789096
Exact Mass
452.08967386
Charge
0
InChI
InChI=1S/C10H13ClF3N4.C7H8O3S/c11-8-5-7(10(12,13)14)6-18(15)9(8)17-3-1-16-2-4-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,16H,1-4,15H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
GWTHWPDBSLCQQL-UHFFFAOYSA-M
Canonic Smiles
N[n+]1cc(cc(c1N1CCNCC1)Cl)C(F)(F)F.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
[n+]1(cc(cc(c1N1CCNCC1)Cl)C(F)(F)F)N.S(=O)(=O)(c1ccc(cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
17.05698
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.030074
LogD (pH = 7.4)
-2.378089
Log P
-1.182907
Molar Refractivity
66.2704
Polarizability
23.329304
Polar Surface Area
45.17
Rotatable Bonds
3
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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