Molecule

ID:12625

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂S
Molecular Mass
226.2969
Exact Mass
226.05646933
Charge
0
InChI
InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,15)
InChIKey
GWDNDNTTXIIXRS-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)cccc2
Isomeric Smiles
n1c(csc1N)c1cc2c(cc1)cccc2
Calculated Properties
JChem
Acid pKa
16.701315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4944975
LogD (pH = 7.4)
3.5097172
Log P
3.509915
Molar Refractivity
66.6545
Polarizability
27.78711
Polar Surface Area
38.91
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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