Molecule

ID:5770

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉ClF₂N₄O₃S
Molecular Mass
492.9260664
Exact Mass
492.08344561
Charge
0
InChI
InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1
InChIKey
SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Canonic Smiles
O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1C[C@@H]([C@H](C1)F)NC(=O)c1ccc(s1)Cl
Isomeric Smiles
Clc1ccc(s1)C(=O)N[C@@H]1[C@@H](F)CN(C1)CC(=O)Nc1c(F)cc(cc1)n1c(=O)cccc1
Calculated Properties
JChem
Acid pKa
11.567108
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8712027
LogD (pH = 7.4)
2.8782463
Log P
2.8783655
Molar Refractivity
122.1183
Polarizability
45.182335
Polar Surface Area
81.75
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.37
LOG S
-5.55
Solubility (Water)
1.39e-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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