Molecule
ID:118134
General Information
Molecular Formula
C₉H₁₀N₄OS
Molecular Mass
222.2669
Exact Mass
222.05753196
Charge
0
InChI
InChI=1S/C9H10N4OS/c14-7-5-3-1-2-4-6(5)13-8(10-7)11-12-9(13)15/h1-4H2,(H,12,15)(H,10,11,14)
InChIKey
MSNCCSRVUGAEPX-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2nnc(n2c2c1CCCC2)S
Isomeric Smiles
n12c([nH]c(=O)c3c1CCCC3)nnc2S
Calculated Properties
JChem
Acid pKa
7.547162
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2109327
LogD (pH = 7.4)
0.9921405
Log P
1.2146646
Molar Refractivity
61.8082
Polarizability
21.848022
Polar Surface Area
59.81
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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