Molecule

ID:71862

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄S
Molecular Mass
248.34724
Exact Mass
248.10956753
Charge
0
InChI
InChI=1S/C12H16N4S/c1-12(2,3)9-6-4-8(5-7-9)10-14-15-11(17)16(10)13/h4-7H,13H2,1-3H3,(H,15,17)
InChIKey
SWQCDNFKIGLZDF-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1nnc(n1N)S)(C)C
Isomeric Smiles
n1(c(nnc1c1ccc(cc1)C(C)(C)C)S)N
Calculated Properties
JChem
Acid pKa
8.10263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2749166
LogD (pH = 7.4)
2.2006507
Log P
2.2760088
Molar Refractivity
86.3744
Polarizability
28.020937
Polar Surface Area
56.73
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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