Molecule

ID:117425

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₄S
Molecular Mass
306.33696
Exact Mass
306.06742794
Charge
0
InChI
InChI=1S/C14H14N2O4S/c1-20-11-4-2-3-9(5-11)8-21-14-15-10(7-13(18)19)6-12(17)16-14/h2-6H,7-8H2,1H3,(H,18,19)(H,15,16,17)
InChIKey
ICYNBDBQOHIPJA-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CSc1nc(CC(=O)O)cc(=O)[nH]1
Isomeric Smiles
[nH]1c(nc(cc1=O)CC(=O)O)SCc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
3.7811282
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.16768172
LogD (pH = 7.4)
-1.3829266
Log P
1.8881214
Molar Refractivity
80.2485
Polarizability
30.356878
Polar Surface Area
87.99
Rotatable Bonds
6
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