Molecule

ID:5170

General Information
Structure
Molecular Formula
C₁₉H₂₇N₃O₃S₂
Molecular Mass
409.56598
Exact Mass
409.14938374
Charge
0
InChI
InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
InChIKey
XPCVYJATJSZGJU-UHFFFAOYSA-N
Canonic Smiles
SCCC(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
c12cccc(c2cccc1N(C)C)S(=O)(=O)NCCCCNC(=O)CCS
Calculated Properties
JChem
Acid pKa
9.704591
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.1160197
LogD (pH = 7.4)
2.1681197
Log P
2.1707926
Molar Refractivity
113.3252
Polarizability
45.081936
Polar Surface Area
78.51
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.48
LOG S
-4.73
Solubility (Water)
7.55e-03 g/l
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
References
Bioactivity
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