Molecule

ID:22097

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₃S
Molecular Mass
297.37326
Exact Mass
297.11471248
Charge
0
InChI
InChI=1S/C13H19N3O3S/c1-20(18,19)12-4-2-11(3-5-12)16-8-6-10(7-9-16)13(17)15-14/h2-5,10H,6-9,14H2,1H3,(H,15,17)
InChIKey
NYRAPOACBIPUAX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.277236
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.11222939
LogD (pH = 7.4)
-0.10875918
Log P
-0.10870945
Molar Refractivity
79.1784
Polarizability
30.436625
Polar Surface Area
92.5
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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