Molecule

ID:115533

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅OS
Molecular Mass
273.31364
Exact Mass
273.068431
Charge
0
InChI
InChI=1S/C12H11N5OS/c1-7-5-11(18)15-12(14-7)17-10(13)6-8(16-17)9-3-2-4-19-9/h2-6H,13H2,1H3,(H,14,15,18)
InChIKey
JCEFPTUTBIWPQN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c(n1)n1nc(cc1N)c1cccs1
Isomeric Smiles
n1(c2[nH]c(=O)cc(n2)C)nc(cc1N)c1sccc1
Calculated Properties
JChem
Acid pKa
10.827613
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1148016
LogD (pH = 7.4)
1.1149452
Log P
1.1150926
Molar Refractivity
84.618
Polarizability
28.06741
Polar Surface Area
85.3
Rotatable Bonds
2
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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