Molecule

ID:36641

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5,7H,(H4,10,11,12,13,14)
InChIKey
KNCPIPXWOPQHLR-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccccc1)N
Isomeric Smiles
N1=C(N=C(NC1c1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
2.5242143
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.3867502
LogD (pH = 7.4)
2.387204
Log P
2.3872077
Molar Refractivity
57.3877
Polarizability
21.928352
Polar Surface Area
62.77
Rotatable Bonds
1
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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