Molecule

ID:5505

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀ClFN₄O₃S
Molecular Mass
474.9356032
Exact Mass
474.09286742
Charge
0
InChI
InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1
InChIKey
IYGIXVNAMZPBDK-CQSZACIVSA-N
Canonic Smiles
O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1CC[C@H](C1)NC(=O)c1ccc(s1)Cl
Isomeric Smiles
Fc1cc(n2ccccc2=O)ccc1NC(=O)CN1C[C@@H](CC1)NC(=O)c1ccc(s1)Cl
Calculated Properties
JChem
Acid pKa
11.56744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4827895
LogD (pH = 7.4)
2.6744545
Log P
2.6775684
Molar Refractivity
122.7133
Polarizability
45.38437
Polar Surface Area
81.75
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.41
LOG S
-5.39
Solubility (Water)
1.95e-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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