Molecule

ID:40928

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c1-2-3-8-11-6(4-9)7(5-10)12-8/h2-3H2,1H3,(H,11,12)
InChIKey
ZPMNPYFFJQWLLV-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(c([nH]1)C#N)C#N
Isomeric Smiles
c1(nc(c([nH]1)C#N)C#N)CCC
Calculated Properties
JChem
Acid pKa
8.577781
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1406701
LogD (pH = 7.4)
1.1165853
Log P
1.1409888
Molar Refractivity
43.6301
Polarizability
16.28264
Polar Surface Area
76.26
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