Molecule

ID:40450

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NS
Molecular Mass
215.31402
Exact Mass
215.07687042
Charge
0
InChI
InChI=1S/C13H13NS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10,14H2
InChIKey
BETHGEVRYKIURN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CSc1ccccc1
Isomeric Smiles
S(Cc1ccc(N)cc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.365865
LogD (pH = 7.4)
3.3928766
Log P
3.393232
Molar Refractivity
68.1791
Polarizability
26.00465
Polar Surface Area
26.02
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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