Molecule

ID:35066

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₆S
Molecular Mass
353.3504
Exact Mass
353.06815622
Charge
0
InChI
InChI=1S/C14H15N3O6S/c1-8-3-5-10(6-4-8)17(7-11(18)19)24(22,23)12-9(2)15-14(21)16-13(12)20/h3-6H,7H2,1-2H3,(H,18,19)(H2,15,16,20,21)
InChIKey
GAXQVHZBFNARQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1C)N(CC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.375521
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.0047345
LogD (pH = 7.4)
-3.305906
Log P
0.106268734
Molar Refractivity
84.6296
Polarizability
32.46059
Polar Surface Area
132.88
Rotatable Bonds
4
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