Molecule

ID:40746

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-3-16-12(15)10-8(2)14-11(17-10)9-6-4-5-7-13-9/h4-7H,3H2,1-2H3
InChIKey
UGCVLLXXBVTJPK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)c1ccccn1
Isomeric Smiles
c1(sc(nc1C)c1ncccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.449079
LogD (pH = 7.4)
2.4490812
Log P
2.4490812
Molar Refractivity
74.9886
Polarizability
25.555437
Polar Surface Area
52.08
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
No Data Available
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Molecule Details
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References
Bioactivity
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