Molecule

ID:39655

General Information
Structure
Molecular Formula
C₉H₁₁NO₅S₂
Molecular Mass
277.31734
Exact Mass
277.00786446
Charge
0
InChI
InChI=1S/C9H11NO5S2/c11-6-4-7(9(12)13)10(5-6)17(14,15)8-2-1-3-16-8/h1-3,6-7,11H,4-5H2,(H,12,13)
InChIKey
GPQQYSLEPAAZBE-UHFFFAOYSA-N
Canonic Smiles
OC1CC(N(C1)S(=O)(=O)c1cccs1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1sccc1
Calculated Properties
JChem
Acid pKa
3.1322505
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.4195604
LogD (pH = 7.4)
-3.5355134
Log P
-0.07889391
Molar Refractivity
58.9638
Polarizability
24.176357
Polar Surface Area
94.91
Rotatable Bonds
2
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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