Molecule

ID:115315

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₂S
Molecular Mass
314.36226
Exact Mass
314.08374671
Charge
0
InChI
InChI=1S/C15H14N4O2S/c20-14-12-13(11(17-18-14)10-4-2-1-3-5-10)22-15(16-12)19-6-8-21-9-7-19/h1-5H,6-9H2,(H,18,20)
InChIKey
MQYXXOOWTVYGRR-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1nc(s2)N1CCOCC1)c1ccccc1
Isomeric Smiles
c12c(sc(n1)N1CCOCC1)c(n[nH]c2=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.3914
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4876106
LogD (pH = 7.4)
2.4872234
Log P
2.4876156
Molar Refractivity
83.7659
Polarizability
30.896765
Polar Surface Area
66.82
Rotatable Bonds
2
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