Molecule

ID:59797

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₇S
Molecular Mass
396.4149
Exact Mass
396.09912199
Charge
0
InChI
InChI=1S/C17H20N2O7S/c1-25-13-2-4-14(5-3-13)27(23,24)18-10-8-12(9-11-18)17(22)26-19-15(20)6-7-16(19)21/h2-5,12H,6-11H2,1H3
InChIKey
PTTLFPMVAQRSCJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)ON1C(=O)CCC1=O
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)ON2C(=O)CCC2=O)CC1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.708277
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.3116535
LogD (pH = 7.4)
0.3116535
Log P
0.3116535
Molar Refractivity
93.4082
Polarizability
37.31926
Polar Surface Area
110.29
Rotatable Bonds
5
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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