Molecule

ID:75362

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃S
Molecular Mass
185.20038
Exact Mass
185.01466409
Charge
0
InChI
InChI=1S/C7H7NO3S/c1-4(9)8-5-2-3-12-6(5)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
LLKLTQJOEPWBOE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccsc1C(=O)O
Isomeric Smiles
s1ccc(c1C(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.5584884
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.50395876
LogD (pH = 7.4)
-1.9256593
Log P
1.4314204
Molar Refractivity
45.0671
Polarizability
16.368042
Polar Surface Area
66.4
Rotatable Bonds
2
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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