Molecule

ID:113620

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₄O₃S
Molecular Mass
398.47868
Exact Mass
398.14126158
Charge
0
InChI
InChI=1S/C20H22N4O3S/c1-26-16-8-7-13(11-17(16)27-2)19(25)23-9-10-24-12-18(28-20(21)22)14-5-3-4-6-15(14)24/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22)(H,23,25)
InChIKey
TZLHIXQYFVLKQF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(=O)NCCn1cc(c2c1cccc2)SC(=N)N
Isomeric Smiles
c1(cn(c2c1cccc2)CCNC(=O)c1cc(c(cc1)OC)OC)SC(=N)N
Calculated Properties
JChem
Acid pKa
14.696302
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.2676939
LogD (pH = 7.4)
0.67283946
Log P
2.6744766
Molar Refractivity
121.8782
Polarizability
43.43552
Polar Surface Area
102.36
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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