Molecule

ID:4527

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄S
Molecular Mass
294.32626
Exact Mass
294.06742794
Charge
0
InChI
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
InChIKey
YWJXYUXIPSIOGG-UHFFFAOYSA-N
Canonic Smiles
OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O
Isomeric Smiles
OCCOCn1c(=O)[nH]c(=O)c(c1)Sc1ccccc1
Calculated Properties
JChem
Acid pKa
9.467307
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.77294487
LogD (pH = 7.4)
0.76932997
Log P
0.7729912
Molar Refractivity
75.6819
Polarizability
29.092829
Polar Surface Area
78.87
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.14
LOG S
-2.96
Solubility (Water)
3.22e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation