Molecule

ID:86104

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₂O₅S
Molecular Mass
404.47996
Exact Mass
404.14059288
Charge
0
InChI
InChI=1S/C20H24N2O5S/c1-13-19(28-20(21-13)22-7-9-27-10-8-22)15(23)6-5-14-11-16(24-2)18(26-4)17(12-14)25-3/h5-6,11-12H,7-10H2,1-4H3
InChIKey
XQHPOQHJVLAZKA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2sc(nc2C)N2CCOCC2)cc(c1OC)OC
Isomeric Smiles
s1c(nc(c1C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)C)N1CCOCC1
Calculated Properties
JChem
Acid pKa
15.8564625
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
2.9136717
LogD (pH = 7.4)
2.9137068
Log P
2.9137073
Molar Refractivity
108.827
Polarizability
40.958134
Polar Surface Area
70.12
Rotatable Bonds
7
Lipinski's Rule of Five
true
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
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References
Bioactivity
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