Molecule

ID:136144

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NOS
Molecular Mass
229.29754
Exact Mass
229.05613498
Charge
0
InChI
InChI=1S/C13H11NOS/c1-16-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3
InChIKey
PBHUZBQNKVILJP-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)c1cccc(n1)C=O
Isomeric Smiles
CSc1ccc(cc1)c1cccc(n1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8028784
LogD (pH = 7.4)
3.8038986
Log P
3.8039117
Molar Refractivity
67.623
Polarizability
27.21507
Polar Surface Area
29.96
Rotatable Bonds
3
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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