Molecule

ID:42658

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S₂
Molecular Mass
289.3711
Exact Mass
289.04424997
Charge
0
InChI
InChI=1S/C11H15NO4S2/c13-11(14)8-9(10-2-1-5-17-10)12-3-6-18(15,16)7-4-12/h1-2,5,9H,3-4,6-8H2,(H,13,14)
InChIKey
AYLHMGNHUYIQFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccs1)N1CCS(=O)(=O)CC1
Isomeric Smiles
S1(=O)(=O)CCN(C(CC(=O)O)c2sccc2)CC1
Calculated Properties
JChem
Acid pKa
4.254565
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.192486
LogD (pH = 7.4)
-2.8577857
Log P
-0.14663576
Molar Refractivity
67.5466
Polarizability
27.478365
Polar Surface Area
74.68
Rotatable Bonds
4
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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