Molecule

ID:60824

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)
InChIKey
YRLXSZNYIJKRDL-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)cc(=O)[nH]1
Isomeric Smiles
n1c([nH]c(=O)cc1N)OC
Calculated Properties
JChem
Acid pKa
10.223032
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.42409483
LogD (pH = 7.4)
-0.42463702
Log P
-0.42405882
Molar Refractivity
44.1782
Polarizability
12.839446
Polar Surface Area
76.71
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