Molecule

ID:57741

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c14-8-4-3-7-12-11-9-5-1-2-6-10(9)17(15,16)13-11/h1-2,5-6,14H,3-4,7-8H2,(H,12,13)
InChIKey
GFRLOVHISTUQIF-UHFFFAOYSA-N
Canonic Smiles
OCCCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCCO
Calculated Properties
JChem
Acid pKa
15.972558
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.23100619
LogD (pH = 7.4)
0.23136361
Log P
0.23136817
Molar Refractivity
64.9504
Polarizability
25.451847
Polar Surface Area
78.76
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