Molecule

ID:53374

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃O₄S
Molecular Mass
319.33572
Exact Mass
319.06267691
Charge
0
InChI
InChI=1S/C14H13N3O4S/c1-4-6-17-11-8(7-15-14(16-11)22-3)10(18)9(12(17)19)13(20)21-5-2/h1,7,18H,5-6H2,2-3H3
InChIKey
KVQGSZJXCMQLII-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CC#C)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
3.9092498
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.34370807
LogD (pH = 7.4)
-1.507563
Log P
1.2369733
Molar Refractivity
83.1423
Polarizability
30.71109
Polar Surface Area
92.62
Rotatable Bonds
5
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