Molecule

ID:60362

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-4-3-5(6(9)10)8-7-4/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
WCQYJWRMYFJLRQ-UHFFFAOYSA-N
Canonic Smiles
CCc1n[nH]c(c1)C(=O)O
Isomeric Smiles
[nH]1c(cc(n1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1797345
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3108519
LogD (pH = 7.4)
-2.6901855
Log P
0.53118694
Molar Refractivity
36.0975
Polarizability
13.151676
Polar Surface Area
65.98
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