Molecule

ID:10072

General Information
Structure
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c1-13(11,12)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
InChIKey
ZGMMUHVILAEGAA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccn1)CS(=O)(=O)C
Isomeric Smiles
c1cnc(cc1)C(=O)CS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.9320862
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-2.0229099
LogD (pH = 7.4)
-3.2163644
Log P
-0.61277556
Molar Refractivity
47.6568
Polarizability
19.244238
Polar Surface Area
64.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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