Molecule

ID:91136

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NS
Molecular Mass
215.31402
Exact Mass
215.07687042
Charge
0
InChI
InChI=1S/C13H13NS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
InChIKey
YOLYJTSQMGIQOP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1SCc1ccccc1
Isomeric Smiles
Nc1c(cccc1)SCc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3882403
LogD (pH = 7.4)
3.393169
Log P
3.393232
Molar Refractivity
68.1791
Polarizability
26.006172
Polar Surface Area
26.02
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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