Molecule

ID:89684

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₃S
Molecular Mass
159.1631
Exact Mass
158.99901403
Charge
0
InChI
InChI=1S/C5H5NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-4H,(H,7,8,9)
InChIKey
KZVLNAGYSAKYMG-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccccn1
Isomeric Smiles
n1c(cccc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.5817811
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8454807
LogD (pH = 7.4)
-1.8454614
Log P
-2.1126719
Molar Refractivity
34.8371
Polarizability
14.133213
Polar Surface Area
67.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation