Molecule

ID:103944

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₅S
Molecular Mass
392.4295
Exact Mass
392.11544076
Charge
0
InChI
InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
InChIKey
IWALGNIFYOBRKC-UHFFFAOYSA-N
Canonic Smiles
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
CCCn1c(=O)n(CCC)c2c([nH]c(n2)c2ccc(cc2)S(=O)(=O)O)c1=O
Calculated Properties
JChem
Acid pKa
-2.420283
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.19045864
LogD (pH = 7.4)
-0.55476516
Log P
0.16641924
Molar Refractivity
109.2038
Polarizability
38.294147
Polar Surface Area
123.67
Rotatable Bonds
6
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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