Molecule

ID:5225

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂ClN₃O₃S
Molecular Mass
431.93568
Exact Mass
431.10704026
Charge
0
InChI
InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1
InChIKey
RLNNFNGBXLTQOB-RBUKOAKNSA-N
Canonic Smiles
Clc1ccc(cc1)CO[C@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc2c1ccnc2
Isomeric Smiles
Clc1ccc(CO[C@H]2CN[C@H](CNS(=O)(=O)c3cccc4cnccc34)C2)cc1
Calculated Properties
JChem
Acid pKa
10.100532
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.622055
LogD (pH = 7.4)
0.68385035
Log P
2.1952953
Molar Refractivity
112.828
Polarizability
46.204044
Polar Surface Area
80.32
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-4.99
Solubility (Water)
4.41e-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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