Molecule

ID:34227

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₅S₂
Molecular Mass
353.4645
Exact Mass
353.07688751
Charge
0
InChI
InChI=1S/C17H15N5S2/c1-9-5-3-7-12(10(9)2)22-15(20-21-17(22)23)14-13(18)11-6-4-8-19-16(11)24-14/h3-8H,18H2,1-2H3,(H,21,23)
InChIKey
BOFFQEVOYOUATG-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1C)n1c(S)nnc1c1sc2c(c1N)cccn2
Isomeric Smiles
c1cnc2c(c1)c(c(s2)c1n(c(nn1)S)c1cccc(c1C)C)N
Calculated Properties
JChem
Acid pKa
8.1381
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8929157
LogD (pH = 7.4)
2.8232229
Log P
2.8939
Molar Refractivity
122.51
Polarizability
39.148182
Polar Surface Area
69.62
Rotatable Bonds
1
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