Molecule

ID:22536

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₄S₂
Molecular Mass
318.41232
Exact Mass
318.07079907
Charge
0
InChI
InChI=1S/C12H18N2O4S2/c1-19(15,16)10-3-4-11(12(9-10)20(2,17)18)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
InChIKey
RQHNMARLZQGRBN-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1cc(ccc1N1CCNCC1)S(=O)(=O)C
Isomeric Smiles
N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.391516
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.4582677
LogD (pH = 7.4)
-1.744915
Log P
-0.7740216
Molar Refractivity
79.2492
Polarizability
31.654629
Polar Surface Area
83.55
Rotatable Bonds
3
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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