Molecule

ID:2561

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₄O₃S
Molecular Mass
422.50008
Exact Mass
422.14126158
Charge
0
InChI
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKey
ZJESXGUODSBHSK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO
Isomeric Smiles
OCc1scc(n1)c1cc(ccc1)Nc1ncnc2c1cc(OCC)c(c2)OCC
Calculated Properties
JChem
Acid pKa
13.628309
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
3.8040495
LogD (pH = 7.4)
3.8547173
Log P
3.8554044
Molar Refractivity
116.1393
Polarizability
46.674812
Polar Surface Area
89.39
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.37
LOG S
-5.13
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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