Molecule

ID:108362

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S
Molecular Mass
187.21626
Exact Mass
187.03031415
Charge
0
InChI
InChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)
InChIKey
QKZIVVMOMKTVIK-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)CNc1ccccc1
Isomeric Smiles
OS(=O)(=O)CNc1ccccc1
Calculated Properties
JChem
Acid pKa
-0.8772558
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9535562
LogD (pH = 7.4)
-1.9533951
Log P
-0.49480298
Molar Refractivity
46.182
Polarizability
17.985348
Polar Surface Area
66.4
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
No Data Available
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Molecule Details
References
Bioactivity
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