Molecule

ID:121767

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₅OS
Molecular Mass
245.26048
Exact Mass
245.03713087
Charge
0
InChI
InChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
InChIKey
KHHHKNMMGYDLJU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc1c(n2)c(=O)[nH]c(=S)[nH]1
Isomeric Smiles
c12c([nH]c(=S)[nH]c1=O)nc1c(n2)ccc(c1)N
Calculated Properties
JChem
Acid pKa
6.8959875
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.7473372
LogD (pH = 7.4)
1.2056524
Log P
1.7640316
Molar Refractivity
67.8013
Polarizability
25.716145
Polar Surface Area
92.93
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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