Molecule

ID:54207

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NOS
Molecular Mass
181.25474
Exact Mass
181.05613498
Charge
0
InChI
InChI=1S/C9H11NOS/c1-11-8-4-2-3-7(5-8)6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
InChIKey
KMQKWJXEEQUMLD-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CC(=S)N
Isomeric Smiles
c1c(cc(cc1)CC(=S)N)OC
Calculated Properties
JChem
Acid pKa
12.565275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5362499
LogD (pH = 7.4)
1.5362525
Log P
1.5362498
Molar Refractivity
53.6419
Polarizability
21.111757
Polar Surface Area
35.25
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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