Molecule

ID:60405

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)
InChIKey
CMTNHTJUNZPFMW-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]c(c1C)O
Isomeric Smiles
c1(c([nH]nc1C)O)C
Calculated Properties
JChem
Acid pKa
6.21311
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2806023
LogD (pH = 7.4)
1.2328441
Log P
1.2813047
Molar Refractivity
32.2307
Polarizability
11.290066
Polar Surface Area
48.91
Rotatable Bonds
0
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