Molecule

ID:11182

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
InChIKey
UAVKJJWZLWPSMK-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nc2c1cccc2
Isomeric Smiles
c1(nc2c(n1CC)cccc2)S
Calculated Properties
JChem
Acid pKa
8.315895
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.593083
LogD (pH = 7.4)
2.5693564
Log P
2.6174452
Molar Refractivity
52.0969
Polarizability
21.350853
Polar Surface Area
17.82
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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