Molecule

ID:115311

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄OS₂
Molecular Mass
318.41716
Exact Mass
318.06090309
Charge
0
InChI
InChI=1S/C14H14N4OS2/c19-13-11-12(10(16-17-13)9-5-4-8-20-9)21-14(15-11)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2,(H,17,19)
InChIKey
NXIIGOOOZGORMG-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1nc(s2)N1CCCCC1)c1cccs1
Isomeric Smiles
c12c(nc(s2)N2CCCCC2)c(=O)[nH]nc1c1sccc1
Calculated Properties
JChem
Acid pKa
10.3637
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4693582
LogD (pH = 7.4)
3.4689455
Log P
3.4693635
Molar Refractivity
83.7233
Polarizability
30.736576
Polar Surface Area
57.59
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