Molecule

ID:36653

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₂S
Molecular Mass
266.31946
Exact Mass
266.08374671
Charge
0
InChI
InChI=1S/C11H14N4O2S/c1-16-7-4-3-6(5-8(7)17-2)9-13-10(12)15-11(18)14-9/h3-5,9H,1-2H3,(H4,12,13,14,15,18)
InChIKey
WFIADKIVWBSGKP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1cc(c(cc1)OC)OC)S)N
Calculated Properties
JChem
Acid pKa
2.3305652
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.071573
LogD (pH = 7.4)
2.0718634
Log P
2.0718656
Molar Refractivity
70.3141
Polarizability
26.996323
Polar Surface Area
81.23
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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