Molecule

ID:17411

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃S
Molecular Mass
243.32742
Exact Mass
243.08301843
Charge
0
InChI
InChI=1S/C13H13N3S/c1-8-12(10-7-17-13(14)15-10)9-5-3-4-6-11(9)16(8)2/h3-7H,1-2H3,(H2,14,15)
InChIKey
SHMYJDZPJJBVQW-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1c(C)n(c2c1cccc2)C
Isomeric Smiles
c1(c2c(n(c1C)C)cccc2)c1nc(sc1)N
Calculated Properties
JChem
Acid pKa
16.651962
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0295231
LogD (pH = 7.4)
3.0422726
Log P
3.0424378
Molar Refractivity
71.3372
Polarizability
28.963446
Polar Surface Area
43.84
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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