Molecule

ID:52860

General Information
Structure
Molecular Formula
C₄H₅N₃O
Molecular Mass
111.102
Exact Mass
111.0432618
Charge
0
InChI
InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKey
ZBNZAJFNDPPMDT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c[nH]cn1
Isomeric Smiles
c1nc(c[nH]1)C(=O)N
Calculated Properties
JChem
Acid pKa
9.983192
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.91580504
LogD (pH = 7.4)
-0.9099208
Log P
-0.9087336
Molar Refractivity
27.7192
Polarizability
10.064714
Polar Surface Area
71.77
Rotatable Bonds
1
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