Molecule

ID:90579

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S
Molecular Mass
187.21626
Exact Mass
187.03031415
Charge
0
InChI
InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
InChIKey
SFLMBHYNCSYPOO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N)S(=O)(=O)C
Isomeric Smiles
Oc1c(cc(cc1)S(=O)(=O)C)N
Calculated Properties
JChem
Acid pKa
8.375634
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.31997716
LogD (pH = 7.4)
-0.36234522
Log P
-0.3189369
Molar Refractivity
46.7429
Polarizability
18.107513
Polar Surface Area
80.39
Rotatable Bonds
1
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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