Molecule

ID:27406

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₃S
Molecular Mass
297.37326
Exact Mass
297.11471248
Charge
0
InChI
InChI=1S/C13H19N3O3S/c1-10-2-4-12(5-3-10)20(18,19)16-8-6-11(7-9-16)13(17)15-14/h2-5,11H,6-9,14H2,1H3,(H,15,17)
InChIKey
PWSIXGPDJIEVBT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
12.045187
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.50722766
LogD (pH = 7.4)
0.50970167
Log P
0.50974244
Molar Refractivity
77.7387
Polarizability
30.359049
Polar Surface Area
92.5
Rotatable Bonds
2
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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