Molecule

ID:44367

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O₃S
Molecular Mass
270.34792
Exact Mass
270.10381345
Charge
0
InChI
InChI=1S/C12H18N2O3S/c15-11-10-13-6-8-14(9-7-13)18(16,17)12-4-2-1-3-5-12/h1-5,15H,6-11H2
InChIKey
WUPAFAQQVCZXOD-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)CCO)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.593096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.34322655
LogD (pH = 7.4)
0.1708999
Log P
0.18364628
Molar Refractivity
70.3517
Polarizability
28.087542
Polar Surface Area
60.85
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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