Molecule

ID:4079

General Information
Structure
Molecular Formula
C₁₀H₁₆N₂O₄S₃
Molecular Mass
324.44004
Exact Mass
324.02722
Charge
0
InChI
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
InChIKey
IAVUPMFITXYVAF-XPUUQOCRSA-N
Canonic Smiles
CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Isomeric Smiles
s1c(cc2[C@H](C[C@@H](S(=O)(=O)c12)C)NCC)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.1842785
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5705113
LogD (pH = 7.4)
-0.15743962
Log P
-0.15111351
Molar Refractivity
72.4611
Polarizability
30.45586
Polar Surface Area
106.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.5
LOG S
-2.67
Solubility (Water)
6.99e-01 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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