Molecule

ID:116133

General Information
Structure
Molecular Formula
C₁₃H₂₂N₄O₂S
Molecular Mass
298.40438
Exact Mass
298.14634696
Charge
0
InChI
InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)8-10-9-20-11(14)15-10/h9H,4-8H2,1-3H3,(H2,14,15)
InChIKey
IIGGWVSIWMLZRW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)Cc1csc(n1)N)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(Cc2nc(sc2)N)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
16.673777
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0351118
LogD (pH = 7.4)
1.2538472
Log P
1.257496
Molar Refractivity
79.2111
Polarizability
30.399113
Polar Surface Area
71.69
Rotatable Bonds
4
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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