Molecule

ID:5508

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀ClFN₄O₄S
Molecular Mass
490.9350032
Exact Mass
490.08778204
Charge
0
InChI
InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1
InChIKey
ARAVOODWJJJNBY-IRXDYDNUSA-N
Canonic Smiles
O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1C[C@@H]([C@H](C1)O)NC(=O)c1ccc(s1)Cl
Isomeric Smiles
Fc1cc(n2ccccc2=O)ccc1NC(=O)CN1C[C@H](O)[C@H](C1)NC(=O)c1ccc(s1)Cl
Calculated Properties
JChem
Acid pKa
11.566074
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.9108791
LogD (pH = 7.4)
1.9861945
Log P
1.9872737
Molar Refractivity
123.8104
Polarizability
46.05952
Polar Surface Area
101.98
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-5.2
Solubility (Water)
3.12e-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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