Molecule

ID:35482

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c1-8-13-12(15-14-8)18-7-10-5-9(6-16)3-4-11(10)17-2/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKey
PHMCQZALJLXCQS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1[nH]nc(n1)C)C=O
Isomeric Smiles
n1c([nH]nc1C)SCc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
Acid pKa
8.334381
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6171346
LogD (pH = 7.4)
2.5713987
Log P
2.617766
Molar Refractivity
73.4851
Polarizability
26.949884
Polar Surface Area
67.87
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