Molecule

ID:4653

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆F₂N₄O₃S
Molecular Mass
442.4385464
Exact Mass
442.09111783
Charge
0
InChI
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
InChIKey
ILXJWLWSYAWJKZ-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cccnc1)F
Isomeric Smiles
O=C(c1c(F)c(NS(=O)(=O)CC)ccc1F)c1c2cc(cnc2[nH]c1)c1cnccc1
Calculated Properties
JChem
Acid pKa
7.2766457
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2182434
LogD (pH = 7.4)
1.971228
Log P
2.2782435
Molar Refractivity
110.4834
Polarizability
44.017124
Polar Surface Area
104.81
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.3
LOG S
-5.09
Solubility (Water)
3.59e-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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