Molecule

ID:117086

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c1-5(10)9-7(8(11)12)6-3-2-4-13-6/h2-4,7H,1H3,(H,9,10)(H,11,12)
InChIKey
CGWMUCDQTSUZSI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC(c1cccs1)C(=O)O
Isomeric Smiles
C(c1sccc1)(C(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.9716003
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0160856
LogD (pH = 7.4)
-2.654452
Log P
0.5206818
Molar Refractivity
46.695
Polarizability
18.195717
Polar Surface Area
66.4
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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