Molecule

ID:35643

General Information
Structure
Molecular Formula
C₁₄H₁₄O₅S
Molecular Mass
294.32296
Exact Mass
294.05619455
Charge
0
InChI
InChI=1S/C14H14O5S/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKey
LAKIDDKKBBYVHO-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)CS(=O)(=O)Cc1ccc(o1)C(=O)O
Isomeric Smiles
S(=O)(=O)(Cc1oc(C(=O)O)cc1)Cc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
3.1140141
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7540228
LogD (pH = 7.4)
-1.8557811
Log P
1.603605
Molar Refractivity
73.7444
Polarizability
28.806002
Polar Surface Area
84.58
Rotatable Bonds
5
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