Molecule

ID:113826

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-2-6-3-4-7-8(5-6)12-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
XSDOQGXRBLPHHU-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)N
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)N
Calculated Properties
JChem
Acid pKa
16.435162
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.87161
LogD (pH = 7.4)
2.926042
Log P
2.926786
Molar Refractivity
50.9446
Polarizability
20.355755
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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