Molecule

ID:43955

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅S
Molecular Mass
243.23646
Exact Mass
243.02014339
Charge
0
InChI
InChI=1S/C9H9NO5S/c1-16(14,15)6-9(11)7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3
InChIKey
VEJBYOJVXBUKPD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])CS(=O)(=O)C
Isomeric Smiles
c1cc(ccc1C(=O)CS(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.775788
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.32777947
LogD (pH = 7.4)
0.3259807
Log P
0.32780245
Molar Refractivity
57.5104
Polarizability
22.09159
Polar Surface Area
97.03
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation