Molecule

ID:40894

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-6-3-8(4-7(2)10(6)14)9-5-15-11(12)13-9/h3-5,14H,1-2H3,(H2,12,13)
InChIKey
WJPPIXIXQOGLGE-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cc(C)c(c(c1)C)O
Isomeric Smiles
n1c(c2cc(c(c(c2)C)O)C)csc1N
Calculated Properties
JChem
Acid pKa
10.190402
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2280812
LogD (pH = 7.4)
3.2428155
Log P
3.2437158
Molar Refractivity
62.2676
Polarizability
24.307537
Polar Surface Area
59.14
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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