Molecule

ID:82509

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄O₂S
Molecular Mass
298.40438
Exact Mass
298.14634696
Charge
0
InChI
InChI=1S/C13H22N4O2S/c1-13(2,3)20(18,19)10-9-15-12(16-11(10)14)17-7-5-4-6-8-17/h9H,4-8H2,1-3H3,(H2,14,15,16)
InChIKey
HQQKBPGIADJWIF-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(ncc1S(=O)(=O)C(C)(C)C)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)N1CCCCC1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.554747
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.8022403
LogD (pH = 7.4)
1.8032856
Log P
1.8032988
Molar Refractivity
81.813
Polarizability
30.838911
Polar Surface Area
89.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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