Molecule

ID:57683

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S₂
Molecular Mass
237.34444
Exact Mass
237.03943937
Charge
0
InChI
InChI=1S/C10H11N3S2/c11-9-12-13-10(15-9)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12)
InChIKey
SJDSLXXTERCPKY-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCCc1ccccc1
Isomeric Smiles
s1c(nnc1N)SCCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.494699
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8254375
LogD (pH = 7.4)
2.8254395
Log P
2.8254395
Molar Refractivity
67.2119
Polarizability
24.658052
Polar Surface Area
51.8
Rotatable Bonds
4
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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