Molecule

ID:31077

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃S
Molecular Mass
237.27494
Exact Mass
237.04596422
Charge
0
InChI
InChI=1S/C11H11NO3S/c1-6-9(7(2)15-12-6)5-8-3-4-10(16-8)11(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKey
DJFBZUOJSIVWLI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)Cc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)Cc1sc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.3700233
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3387884
LogD (pH = 7.4)
-0.9489656
Log P
2.2867317
Molar Refractivity
61.0626
Polarizability
22.300222
Polar Surface Area
63.33
Rotatable Bonds
3
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