Molecule
ID:120999
General Information
Molecular Formula
C₁₀H₈N₄O₂S
Molecular Mass
248.26112
Exact Mass
248.03679652
Charge
0
InChI
InChI=1S/C10H8N4O2S/c11-8-7(13-16)9(15)12-10(17)14(8)6-4-2-1-3-5-6/h1-5H,11H2,(H,12,15,17)
InChIKey
QTCSFOMLZYTWJQ-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(=O)[nH]c(=S)n(c1N)c1ccccc1
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=S)N=O)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.91212
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0992666
LogD (pH = 7.4)
0.52038705
Log P
1.1155732
Molar Refractivity
75.1162
Polarizability
24.707186
Polar Surface Area
87.79
Rotatable Bonds
2
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
No Data Available
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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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