Molecule

ID:22510

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃S
Molecular Mass
270.34792
Exact Mass
270.10381345
Charge
0
InChI
InChI=1S/C12H18N2O3S/c1-17-10-4-3-5-11(18(2,15)16)12(10)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3
InChIKey
IUJWLYYUUWSKMF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1N1CCNCC1)S(=O)(=O)C
Isomeric Smiles
N1(CCNCC1)c1c(cccc1S(=O)(=O)C)OC
Calculated Properties
JChem
Acid pKa
19.666153
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5993538
LogD (pH = 7.4)
-0.93687475
Log P
0.2279986
Molar Refractivity
71.7088
Polarizability
28.149061
Polar Surface Area
58.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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