Molecule

ID:36674

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃S
Molecular Mass
296.34544
Exact Mass
296.09431139
Charge
0
InChI
InChI=1S/C12H16N4O3S/c1-17-7-4-6(5-8(18-2)9(7)19-3)10-14-11(13)16-12(20)15-10/h4-5,10H,1-3H3,(H4,13,14,15,16,20)
InChIKey
WPZCJULRKACUJT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1cc(c(c(c1)OC)OC)OC)S)N
Calculated Properties
JChem
Acid pKa
2.273278
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.9139383
LogD (pH = 7.4)
1.9141926
Log P
1.9141945
Molar Refractivity
76.7773
Polarizability
29.541222
Polar Surface Area
90.46
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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