Molecule

ID:60757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)
InChIKey
SSBIOMBKWGPZQK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CC(CC2=O)c1cccs1
Isomeric Smiles
c12c(nc(nc2)N)CC(c2sccc2)CC1=O
Calculated Properties
JChem
Acid pKa
14.932478
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4149606
LogD (pH = 7.4)
1.4150931
Log P
1.4150947
Molar Refractivity
66.8241
Polarizability
24.643091
Polar Surface Area
68.87
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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