Molecule

ID:14587

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄S₂
Molecular Mass
261.31794
Exact Mass
261.01294984
Charge
0
InChI
InChI=1S/C9H11NO4S2/c11-9(12)7-3-1-5-10(7)16(13,14)8-4-2-6-15-8/h2,4,6-7H,1,3,5H2,(H,11,12)
InChIKey
NHTQCMVKWAKECO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1cccs1
Isomeric Smiles
N1(C(CCC1)C(=O)O)S(=O)(=O)c1cccs1
Calculated Properties
JChem
Acid pKa
3.1764889
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2305434
LogD (pH = 7.4)
-2.3806837
Log P
1.0688037
Molar Refractivity
57.6459
Polarizability
23.475212
Polar Surface Area
74.68
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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