Molecule

ID:74684

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-3-4(2)11-6(8)5(3)7(9)10/h8H2,1-2H3,(H,9,10)
InChIKey
VYNRDZHHFONHMH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)sc(c1C)C
Isomeric Smiles
s1c(c(C)c(c1N)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.979307
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0282642
LogD (pH = 7.4)
-0.61319566
Log P
2.557623
Molar Refractivity
44.3778
Polarizability
16.062458
Polar Surface Area
63.32
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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