Molecule

ID:36186

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NOS
Molecular Mass
183.27062
Exact Mass
183.07178504
Charge
0
InChI
InChI=1S/C9H13NOS/c11-6-8-12-7-3-9-1-4-10-5-2-9/h1-2,4-5,11H,3,6-8H2
InChIKey
RVSLGHONXIRODY-UHFFFAOYSA-N
Canonic Smiles
OCCSCCc1ccncc1
Isomeric Smiles
n1ccc(CCSCCO)cc1
Calculated Properties
JChem
Acid pKa
15.54702
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6550967
LogD (pH = 7.4)
0.9590486
Log P
0.965476
Molar Refractivity
52.6471
Polarizability
20.395815
Polar Surface Area
33.12
Rotatable Bonds
5
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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