Molecule

ID:118508

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₂S
Molecular Mass
218.31642
Exact Mass
218.10889883
Charge
0
InChI
InChI=1S/C9H18N2O2S/c10-7-8-3-5-11(6-4-8)14(12,13)9-1-2-9/h8-9H,1-7,10H2
InChIKey
KATOPRGNWLPHKM-UHFFFAOYSA-N
Canonic Smiles
NCC1CCN(CC1)S(=O)(=O)C1CC1
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)CN)C1CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.66174
LogD (pH = 7.4)
-3.0492282
Log P
-0.64617586
Molar Refractivity
55.5189
Polarizability
22.71299
Polar Surface Area
63.4
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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