Molecule

ID:77188

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c1-13(11,12)9-8-4-2-3-7(5-8)6-10/h2-6,9H,1H3
InChIKey
CBDSSTWZEANOCR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)NS(=O)(=O)C
Isomeric Smiles
O=Cc1cccc(c1)NS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
9.276839
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.058823027
LogD (pH = 7.4)
0.053815525
Log P
0.058887344
Molar Refractivity
49.3252
Polarizability
19.415731
Polar Surface Area
63.24
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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