Molecule

ID:78821

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₆S
Molecular Mass
245.20928
Exact Mass
244.99940795
Charge
0
InChI
InChI=1S/C8H7NO6S/c1-16(13,14)15-8-3-2-7(9(11)12)4-6(8)5-10/h2-5H,1H3
InChIKey
FKPRPRICPJNTKV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1OS(=O)(=O)C)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(Oc1c(cc(cc1)[N+](=O)[O-])C=O)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.7280321
LogD (pH = 7.4)
0.7280321
Log P
0.7280321
Molar Refractivity
54.7001
Polarizability
21.024912
Polar Surface Area
106.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation