Molecule

ID:21984

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄S
Molecular Mass
298.35802
Exact Mass
298.09872807
Charge
0
InChI
InChI=1S/C13H18N2O4S/c1-2-20(18,19)11-6-7-12(13(10-11)15(16)17)14-8-4-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
InChIKey
FMCMPRSPZOAYQF-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
c1c(cc(c(c1)N1CCCCC1)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2209454
LogD (pH = 7.4)
2.2209456
Log P
2.2209456
Molar Refractivity
78.6225
Polarizability
29.689856
Polar Surface Area
83.2
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