Molecule

ID:53371

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₄S
Molecular Mass
323.36748
Exact Mass
323.09397704
Charge
0
InChI
InChI=1S/C14H17N3O4S/c1-4-6-17-11-8(7-15-14(16-11)22-3)10(18)9(12(17)19)13(20)21-5-2/h7,18H,4-6H2,1-3H3
InChIKey
RKBWKNDYYVDLAD-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(=O)c(C(=O)OCC)c(c2c1nc(SC)nc2)O
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2CCC)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
4.0968747
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.4815363
LogD (pH = 7.4)
-0.8163583
Log P
1.8882207
Molar Refractivity
84.8347
Polarizability
31.792526
Polar Surface Area
92.62
Rotatable Bonds
6
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