Molecule

ID:3705

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₄S₃
Molecular Mass
310.41346
Exact Mass
310.01156994
Charge
0
InChI
InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1
InChIKey
PYXFWOIZPYXNRU-CAHLUQPWSA-N
Canonic Smiles
CN[C@@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Isomeric Smiles
CN[C@@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.182346
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9112791
LogD (pH = 7.4)
-0.50789773
Log P
-0.5057126
Molar Refractivity
67.7125
Polarizability
28.636322
Polar Surface Area
106.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.59
LOG S
-2.46
Solubility (Water)
1.08e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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