Molecule

ID:58301

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂O₃S
Molecular Mass
258.33722
Exact Mass
258.10381345
Charge
0
InChI
InChI=1S/C11H18N2O3S/c1-2-16-9-3-8-13-17(14,15)11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9,12H2,1H3
InChIKey
VJVOBKOTTWEKQN-UHFFFAOYSA-N
Canonic Smiles
CCOCCCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)NCCCOCC
Calculated Properties
JChem
Acid pKa
10.9376
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.34352773
LogD (pH = 7.4)
0.34370366
Log P
0.34381887
Molar Refractivity
68.4705
Polarizability
26.667381
Polar Surface Area
81.42
Rotatable Bonds
6
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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