Molecule

ID:5801

General Information
Structure
Molecular Formula
C₂₂H₂₀ClN₃O₃S
Molecular Mass
441.9305
Exact Mass
441.0913902
Charge
0
InChI
InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
InChIKey
QCPYHSAHOYXXQK-DLBZAZTESA-N
Canonic Smiles
Clc1ccc(s1)C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O
Isomeric Smiles
C(=O)(c1ccc(s1)Cl)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O
Calculated Properties
JChem
Acid pKa
13.700063
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.501671
LogD (pH = 7.4)
3.501672
Log P
3.5016723
Molar Refractivity
117.0958
Polarizability
43.917645
Polar Surface Area
78.51
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.47
LOG S
-5.66
Solubility (Water)
9.69e-04 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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