Molecule

ID:161

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₃O₃S
Molecular Mass
393.45886
Exact Mass
393.11471248
Charge
0
InChI
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
InChIKey
XCPGHVQEEXUHNC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(Nc1cc(OC)c(Nc2c3c(nc4c2cccc4)cccc3)cc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.16
LogD (pH = 5.5)
1.49
Log P
2.99
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.42
Polar Surface Area
80.32
Polarizability
41.55
Molar Refractivity
107.69
LOG S
-5.18
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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