Molecule

ID:27402

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃S
Molecular Mass
283.34668
Exact Mass
283.09906242
Charge
0
InChI
InChI=1S/C12H17N3O3S/c13-14-12(16)10-6-8-15(9-7-10)19(17,18)11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,16)
InChIKey
TXRAIHPUMFTNEB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.019267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.0061937342
LogD (pH = 7.4)
-0.003720284
Log P
-0.0036789447
Molar Refractivity
72.6975
Polarizability
28.601
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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