Molecule

ID:66944

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₃S
Molecular Mass
285.36256
Exact Mass
285.11471248
Charge
0
InChI
InChI=1S/C12H19N3O3S/c13-11-3-1-2-4-12(11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2
InChIKey
RYQJSZOSQSLRNR-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)S(=O)(=O)c1ccccc1N
Isomeric Smiles
C(CN1CCN(CC1)S(=O)(=O)c1c(cccc1)N)O
Calculated Properties
JChem
Acid pKa
15.593096
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1774372
LogD (pH = 7.4)
-0.6582442
Log P
-0.64527965
Molar Refractivity
75.0521
Polarizability
29.244793
Polar Surface Area
86.87
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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