Molecule

ID:109854

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NOS
Molecular Mass
181.25474
Exact Mass
181.05613498
Charge
0
InChI
InChI=1S/C9H11NOS/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKey
SSAAMOPNNPAZDB-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CSCc1ccccc1
Isomeric Smiles
NC(=O)CSCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.31007
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2039814
LogD (pH = 7.4)
1.2039814
Log P
1.2039814
Molar Refractivity
51.6079
Polarizability
20.123117
Polar Surface Area
43.09
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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