Molecule

ID:72053

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c1-2-15-11(14)9-7-16-10(13-9)8-5-3-4-6-12-8/h3-7H,2H2,1H3
InChIKey
VOEPIFVLNUODAC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)c1ccccn1
Isomeric Smiles
c1(nc(sc1)c1ncccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.371119
LogD (pH = 7.4)
2.371122
Log P
2.371122
Molar Refractivity
70.241
Polarizability
23.797424
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
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Molecule Details
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References
Bioactivity
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