Molecule

ID:116194

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-2-13-8-5-3-7(4-6-8)9-11-12-10(15)14-9/h3-6H,2H2,1H3,(H,12,15)
InChIKey
CVOZYGITIHHWNM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
6.9513507
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9415289
LogD (pH = 7.4)
1.418645
Log P
1.9560497
Molar Refractivity
70.7801
Polarizability
23.158827
Polar Surface Area
48.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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