Molecule

ID:10847

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃S
Molecular Mass
243.32742
Exact Mass
243.08301843
Charge
0
InChI
InChI=1S/C13H13N3S/c1-7-3-4-9-10(5-7)15-8(2)12(9)11-6-17-13(14)16-11/h3-6,15H,1-2H3,(H2,14,16)
InChIKey
FYKAKLAGWDHYEW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(c2c1csc(n1)N)C
Isomeric Smiles
c1(c2nc(sc2)N)c([nH]c2c1ccc(c2)C)C
Calculated Properties
JChem
Acid pKa
14.98972
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.319247
LogD (pH = 7.4)
3.3320177
Log P
3.3321831
Molar Refractivity
71.4817
Polarizability
28.965086
Polar Surface Area
54.7
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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