Molecule

ID:21533

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
InChIKey
YEKKOBZSGMPECJ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)C)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6338568
LogD (pH = 7.4)
0.02466226
Log P
0.044822343
Molar Refractivity
68.7598
Polarizability
26.758652
Polar Surface Area
66.64
Rotatable Bonds
1
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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