Molecule

ID:59102

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S₂
Molecular Mass
237.34444
Exact Mass
237.03943937
Charge
0
InChI
InChI=1S/C10H11N3S2/c11-10-13-12-9(15-10)6-7-14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
InChIKey
BYPQZLZKIMDVIC-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCSc1ccccc1
Isomeric Smiles
s1c(nnc1CCSc1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.99486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1626866
LogD (pH = 7.4)
2.162707
Log P
2.1627073
Molar Refractivity
67.01
Polarizability
24.61896
Polar Surface Area
51.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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