Molecule

ID:37746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄S₂
Molecular Mass
339.39002
Exact Mass
339.03474791
Charge
0
InChI
InChI=1S/C13H13N3O4S2/c1-20-9-4-2-8(3-5-9)14-12(19)13-16-15-10(22-13)6-21-7-11(17)18/h2-5H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKey
ITCGFFIITWXKDH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1nnc(s1)CSCC(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)OC)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.060788
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4436233
LogD (pH = 7.4)
-2.5096836
Log P
0.9633391
Molar Refractivity
86.0162
Polarizability
31.657152
Polar Surface Area
101.41
Rotatable Bonds
7
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