Molecule

ID:12816

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c1-15-8-4-2-7-3-5-10-11(9(7)6-8)14-12(13)16-10/h2,4,6H,3,5H2,1H3,(H2,13,14)
InChIKey
VJJQBKMQAKBKDC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1nc(sc1CC2)N
Isomeric Smiles
c1cc2c(cc1OC)c1c(CC2)sc(n1)N
Calculated Properties
JChem
Acid pKa
17.544193
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.017806
LogD (pH = 7.4)
3.0577874
Log P
3.0583234
Molar Refractivity
64.8858
Polarizability
25.489258
Polar Surface Area
48.14
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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