Molecule

ID:42167

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃S
Molecular Mass
261.29634
Exact Mass
261.04596422
Charge
0
InChI
InChI=1S/C13H11NO3S/c1-8-2-4-9(5-3-8)12(15)14-10-6-7-18-11(10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey
OEGYJETWWYWHAS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)Nc1ccsc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)c2ccc(cc2)C)ccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5567777
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8620027
LogD (pH = 7.4)
0.44098914
Log P
3.7990162
Molar Refractivity
70.7788
Polarizability
25.74635
Polar Surface Area
66.4
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