Molecule

ID:116646

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂S
Molecular Mass
190.2648
Exact Mass
190.05646933
Charge
0
InChI
InChI=1S/C10H10N2S/c1-8-4-2-3-5-9(8)12-7-6-11-10(12)13/h2-7H,1H3,(H,11,13)
InChIKey
OCZKBYRAKWKTEU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1n1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
8.2811165
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5927773
LogD (pH = 7.4)
2.6698725
Log P
2.7239
Molar Refractivity
66.5307
Polarizability
22.267437
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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