Molecule

ID:101239

General Information
Structure
MolImage
Molecular Formula
C₈H₉NOS
Molecular Mass
167.22816
Exact Mass
167.04048491
Charge
0
InChI
InChI=1S/C8H9NOS/c1-9-6(5-10)4-8-7(9)2-3-11-8/h2-4,10H,5H2,1H3
InChIKey
ZRWPUHUHJRQLCD-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(n1C)ccs2
Isomeric Smiles
n1(c2c(cc1CO)scc2)C
Calculated Properties
JChem
Acid pKa
14.63127
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3348832
LogD (pH = 7.4)
1.3348832
Log P
1.3348832
Molar Refractivity
45.6245
Polarizability
18.388311
Polar Surface Area
25.16
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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