Molecule

ID:22025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₆S
Molecular Mass
328.34094
Exact Mass
328.07290724
Charge
0
InChI
InChI=1S/C13H16N2O6S/c1-22(20,21)10-2-3-11(12(8-10)15(18)19)14-6-4-9(5-7-14)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKey
JBCMVXATWYBDHW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)N1CCC(CC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.0546658
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.4781461
LogD (pH = 7.4)
-2.5330868
Log P
0.93469304
Molar Refractivity
80.1968
Polarizability
30.336601
Polar Surface Area
120.5
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