Molecule
ID:122712
General Information
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)
InChIKey
MHIJDDIBBUUVMD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)S)N
Isomeric Smiles
C(=O)(c1cc(c(cc1)N)S)O
Calculated Properties
JChem
Acid pKa
4.6481566
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.09680543
LogD (pH = 7.4)
-2.582769
Log P
0.7449436
Molar Refractivity
46.0244
Polarizability
16.856047
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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