Molecule

ID:83196

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₄S
Molecular Mass
211.1946
Exact Mass
210.99392865
Charge
0
InChI
InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
InChIKey
ZRRGOUHITGRLBA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)S(=O)(=O)C=C2
Isomeric Smiles
S1(=O)(=O)c2c(ccc(c2)[N+](=O)[O-])C=C1
Calculated Properties
JChem
LogD (pH = 7.4)
1.12
LogD (pH = 5.5)
1.12
Log P
1.12
Rotatable Bonds
1
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Polar Surface Area
77.28
Polarizability
18.23
Molar Refractivity
49.63
LOG S
-3.07
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