Molecule

ID:36655

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄OS
Molecular Mass
236.29348
Exact Mass
236.07318202
Charge
0
InChI
InChI=1S/C10H12N4OS/c1-15-7-4-2-6(3-5-7)8-12-9(11)14-10(16)13-8/h2-5,8H,1H3,(H4,11,12,13,14,16)
InChIKey
CZRUOCRSFOTRQW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1ccc(cc1)OC)S)N
Calculated Properties
JChem
Acid pKa
2.4075239
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.2291873
LogD (pH = 7.4)
2.229534
Log P
2.2295368
Molar Refractivity
63.8509
Polarizability
24.457348
Polar Surface Area
72.0
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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