Molecule

ID:11149

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄S
Molecular Mass
294.32626
Exact Mass
294.06742794
Charge
0
InChI
InChI=1S/C13H14N2O4S/c1-15-11(16)7-10(12(17)18)20-13(15)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)/b14-13+
InChIKey
SHHMYICJNAACAQ-BUHFOSPRSA-N
Canonic Smiles
COc1ccc(cc1)/N=C\1/SC(CC(=O)N1C)C(=O)O
Isomeric Smiles
C\1(=N/c2ccc(cc2)OC)/N(C(=O)CC(S1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.8096492
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.028037403
LogD (pH = 7.4)
-1.5101849
Log P
0.76262105
Molar Refractivity
76.1744
Polarizability
28.758257
Polar Surface Area
79.2
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