Molecule

ID:12618

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NOS
Molecular Mass
195.28132
Exact Mass
195.07178504
Charge
0
InChI
InChI=1S/C10H13NOS/c1-12-9-4-2-8(3-5-9)10-11-6-7-13-10/h2-5,10-11H,6-7H2,1H3
InChIKey
OQFUUZFCTONCOU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1NCCS1
Isomeric Smiles
C1(NCCS1)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.39435667
LogD (pH = 7.4)
1.3282204
Log P
1.9326068
Molar Refractivity
55.9047
Polarizability
22.23573
Polar Surface Area
21.26
Rotatable Bonds
2
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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