Molecule

ID:11235

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₆S
Molecular Mass
287.28902
Exact Mass
287.04635814
Charge
0
InChI
InChI=1S/C11H13NO6S/c13-11(14)3-4-12-19(15,16)8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7,12H,3-6H2,(H,13,14)
InChIKey
MBRBEMMVLHFBCE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
S(=O)(=O)(c1cc2c(OCCO2)cc1)NCCC(=O)O
Calculated Properties
Provided by Enamine
CLogP
1.01
H Donor
2
Polar Surface Area
101.93
Rotatable Bonds
4
JChem
Log P
0.03
LogD (pH = 7.4)
-3.40
LogD (pH = 5.5)
-2.19
Rotatable Bonds
4
H Donor
2
H Acceptors
6
Polar Surface Area
101.93
Molar Refractivity
64
Polarizability
26.79
Acid pKa
3.26
Lipinski's Rule of Five
true
LOG S
-2.00
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