Molecule

ID:2900

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂F₃N₅O₅S
Molecular Mass
489.4686896
Exact Mass
489.12937449
Charge
0
InChI
InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKey
JWSWTHSJMGVOKE-HNNXBMFYSA-N
Canonic Smiles
O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H](C(=O)C(F)(F)F)C(C)C
Isomeric Smiles
C(C(=O)[C@H](C(C)C)NC(=O)Cn1c(=O)c(cnc1c1ccc(cc1)N)NS(=O)(=O)C)(F)(F)F
Calculated Properties
JChem
Acid pKa
6.866094
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.43949023
LogD (pH = 7.4)
-0.041866504
Log P
0.46063444
Molar Refractivity
113.2259
Polarizability
42.532326
Polar Surface Area
151.03
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-5.06
Solubility (Water)
4.22e-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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