Molecule

ID:129398

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂ClN₃O₃S₂
Molecular Mass
451.98998
Exact Mass
451.07911126
Charge
0
InChI
InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
InChIKey
LOCQRDBFWSXQQI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1CCNCC1)NS(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
Isomeric Smiles
C1CNCCN1c1cc(ccc1OC)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
Calculated Properties
JChem
Acid pKa
6.4322987
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0125964
LogD (pH = 7.4)
2.9310358
Log P
2.9765599
Molar Refractivity
116.8834
Polarizability
46.847363
Polar Surface Area
70.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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