Molecule

ID:115887

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-4-7-5(11-8-4)2-3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
MBAYLWWSEVELLJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(on1)CCC(=O)O
Isomeric Smiles
n1c(noc1CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.7036505
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4849317
LogD (pH = 7.4)
-3.0281296
Log P
0.31139335
Molar Refractivity
36.6325
Polarizability
13.4329405
Polar Surface Area
76.22
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