Molecule

ID:116908

General Information
Structure
MolImage
Molecular Formula
C₈H₉NOS
Molecular Mass
167.22816
Exact Mass
167.04048491
Charge
0
InChI
InChI=1S/C8H9NOS/c10-8-4-6(5-9-8)7-2-1-3-11-7/h1-3,6H,4-5H2,(H,9,10)
InChIKey
IUUVRTUBDHFZDR-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(C1)c1cccs1
Isomeric Smiles
c1(C2CC(=O)NC2)sccc1
Calculated Properties
JChem
Acid pKa
14.287788
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.83204883
LogD (pH = 7.4)
0.83204883
Log P
0.8320489
Molar Refractivity
43.7696
Polarizability
16.8454
Polar Surface Area
29.1
Rotatable Bonds
1
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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