Molecule

ID:42421

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c8-6(3-7(9)10)5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)
InChIKey
UPDVATYZQLTZOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cscc1)N
Isomeric Smiles
c1(C(CC(=O)O)N)cscc1
Calculated Properties
JChem
Acid pKa
4.173702
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6241976
LogD (pH = 7.4)
-1.6110499
Log P
-1.6094247
Molar Refractivity
42.0914
Polarizability
16.589668
Polar Surface Area
63.32
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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