Molecule

ID:76231

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄S
Molecular Mass
299.34608
Exact Mass
299.09397704
Charge
0
InChI
InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKey
OWHKZXFLURWFDL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1Cc2c(C1)nc(nc2)S(=O)(=O)C)OC(C)(C)C
Isomeric Smiles
O=C(N1Cc2c(cnc(n2)S(=O)(=O)C)C1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
19.065296
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.2430711
LogD (pH = 7.4)
0.2430711
Log P
0.2430711
Molar Refractivity
72.9474
Polarizability
28.717476
Polar Surface Area
89.46
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