Molecule

ID:115937

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-2-14-9(13)8-7-15-10(11-8)12-5-3-4-6-12/h3-7H,2H2,1H3
InChIKey
SOHUIKMMDCMYBK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)n1cccc1
Isomeric Smiles
n1c(n2cccc2)scc1C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.110799
LogD (pH = 7.4)
2.1108
Log P
2.1108
Molar Refractivity
66.894
Polarizability
21.751968
Polar Surface Area
44.12
Rotatable Bonds
4
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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