Molecule

ID:82505

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₄O₃S
Molecular Mass
300.3772
Exact Mass
300.12561152
Charge
0
InChI
InChI=1S/C12H20N4O3S/c1-12(2,3)20(17,18)9-8-14-11(15-10(9)13)16-4-6-19-7-5-16/h8H,4-7H2,1-3H3,(H2,13,14,15)
InChIKey
GDHZZUDBHRLEQY-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(ncc1S(=O)(=O)C(C)(C)C)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)N1CCOCC1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.54851
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.73347837
LogD (pH = 7.4)
0.7344203
Log P
0.7344323
Molar Refractivity
78.7455
Polarizability
29.738949
Polar Surface Area
98.41
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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