Molecule

ID:36142

General Information
Structure
Molecular Formula
C₁₇H₁₉N₃O₄S₂
Molecular Mass
393.48046
Exact Mass
393.0816981
Charge
0
InChI
InChI=1S/C17H19N3O4S2/c1-11(25-15-7-3-13(18)4-8-15)17(22)19-14-5-9-16(10-6-14)26(23,24)20-12(2)21/h3-11H,18H2,1-2H3,(H,19,22)(H,20,21)
InChIKey
GDBKQIHJJJZWDK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Sc1ccc(cc1)N)C
Isomeric Smiles
S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(Sc2ccc(N)cc2)C)cc1
Calculated Properties
JChem
Acid pKa
4.562151
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.8293637
LogD (pH = 7.4)
0.59833556
Log P
1.1749414
Molar Refractivity
104.2445
Polarizability
39.893646
Polar Surface Area
118.36
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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