Molecule

ID:34016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅S₂
Molecular Mass
289.37924
Exact Mass
289.04558738
Charge
0
InChI
InChI=1S/C12H11N5S2/c1-2-6-17-10(15-16-12(17)18)9-8(13)7-4-3-5-14-11(7)19-9/h2-5H,1,6,13H2,(H,16,18)
InChIKey
DLIGVGQPOSSEJK-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1sc2c(c1N)cccn2
Isomeric Smiles
c1(c2n(c(nn2)S)CC=C)sc2c(c1N)cccn2
Calculated Properties
JChem
Acid pKa
8.035681
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8438346
LogD (pH = 7.4)
1.7584306
Log P
1.845072
Molar Refractivity
91.4934
Polarizability
30.62447
Polar Surface Area
69.62
Rotatable Bonds
3
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