Molecule

ID:26358

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey
GHPDMFBHITXJAZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(sc1N)C
Isomeric Smiles
c1(c(sc(c1)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.64636
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3900955
LogD (pH = 7.4)
2.3900955
Log P
2.3900955
Molar Refractivity
44.1057
Polarizability
16.378962
Polar Surface Area
52.32
Rotatable Bonds
2
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
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References
Bioactivity
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