Molecule

ID:14667

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄S₂
Molecular Mass
249.30724
Exact Mass
249.01294984
Charge
0
InChI
InChI=1S/C8H11NO4S2/c10-7(11)3-1-5-9-15(12,13)8-4-2-6-14-8/h2,4,6,9H,1,3,5H2,(H,10,11)
InChIKey
GELHFEHOFVTARV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNS(=O)(=O)c1cccs1
Isomeric Smiles
c1(S(=O)(=O)NCCCC(=O)O)cccs1
Calculated Properties
JChem
Acid pKa
3.6665912
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0782205
LogD (pH = 7.4)
-2.5805774
Log P
0.7530478
Molar Refractivity
54.9173
Polarizability
22.360537
Polar Surface Area
83.47
Rotatable Bonds
5
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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