Molecule

ID:92029

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₆S
Molecular Mass
259.23586
Exact Mass
259.01505801
Charge
0
InChI
InChI=1S/C9H9NO6S/c1-17(15,16)7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey
XTYIZYUGJXPLRU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
O=C(O)Cc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.552155
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.4559724
LogD (pH = 7.4)
-3.117808
Log P
0.39128685
Molar Refractivity
58.6939
Polarizability
22.605448
Polar Surface Area
117.26
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