Molecule

ID:28628

General Information
Structure
Molecular Formula
C₇H₉NO₄S₂
Molecular Mass
235.28066
Exact Mass
234.99729977
Charge
0
InChI
InChI=1S/C7H9NO4S2/c1-8(5-6(9)10)14(11,12)7-3-2-4-13-7/h2-4H,5H2,1H3,(H,9,10)
InChIKey
RCDPWPQKDBALBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1cccs1)C
Isomeric Smiles
S(=O)(=O)(c1sccc1)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0689116
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9483298
LogD (pH = 7.4)
-3.0147672
Log P
0.45104995
Molar Refractivity
50.3596
Polarizability
20.550337
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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