Molecule

ID:117545

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-5-12-7-4-6(13-9(10)11)2-3-8(7)14-5/h2-4H,1H3,(H4,10,11,13)
InChIKey
QJLNNSPIQAPYLY-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc2c(c1)nc(s2)C
Isomeric Smiles
n1c2c(sc1C)ccc(c2)NC(=N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2026324
LogD (pH = 7.4)
-0.83806443
Log P
1.2105296
Molar Refractivity
67.7032
Polarizability
22.207737
Polar Surface Area
74.79
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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