Molecule

ID:5792

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)
InChIKey
XVQJTFMKKZBBSX-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc2c(c1)CCC2
Isomeric Smiles
c1c(ccc2c1CCC2)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.45731
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5869579
LogD (pH = 7.4)
1.5866251
Log P
1.5869621
Molar Refractivity
51.0971
Polarizability
20.254057
Polar Surface Area
60.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-2.41
Solubility (Water)
7.70e-01 g/l
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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