Molecule
ID:71645
General Information
Molecular Formula
C₅H₈N₂
Molecular Mass
96.13042
Exact Mass
96.06874827
Charge
0
InChI
InChI=1S/C5H8N2/c1-2-5-3-6-7-4-5/h3-4H,2H2,1H3,(H,6,7)
InChIKey
IHNXHUNMFYXQCG-UHFFFAOYSA-N
Canonic Smiles
CCc1c[nH]nc1
Isomeric Smiles
[nH]1cc(cn1)CC
Calculated Properties
JChem
Acid pKa
15.701429
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2352475
LogD (pH = 7.4)
1.2354177
Log P
1.2354199
Molar Refractivity
29.3876
Polarizability
10.737967
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...