Molecule

ID:60811

General Information
Structure
Molecular Formula
C₄H₆N₄O₃
Molecular Mass
158.11544
Exact Mass
158.04399007
Charge
0
InChI
InChI=1S/C4H6N4O3/c1-10-4(9)6-3-2(5)7-11-8-3/h1H3,(H2,5,7)(H,6,8,9)
InChIKey
XBVVCTSQMFSUSL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1nonc1N
Isomeric Smiles
c1(c(non1)N)NC(=O)OC
Calculated Properties
JChem
Acid pKa
11.878274
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.22091848
LogD (pH = 7.4)
-0.220932
Log P
-0.2209183
Molar Refractivity
38.2426
Polarizability
12.484007
Polar Surface Area
103.27
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