Molecule

ID:59025

General Information
Structure
Molecular Formula
C₅H₆N₄O
Molecular Mass
138.12734
Exact Mass
138.05416083
Charge
0
InChI
InChI=1S/C5H6N4O/c6-4-2-1-3(9-10)5(7)8-4/h1-2H,(H4,6,7,8)
InChIKey
ZURVYWKHGDMWJI-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)ccc1N=O
Isomeric Smiles
c1c(nc(c(c1)N=O)N)N
Calculated Properties
JChem
Acid pKa
17.54229
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.13469972
LogD (pH = 7.4)
0.97740656
Log P
1.0143446
Molar Refractivity
39.5023
Polarizability
12.793312
Polar Surface Area
94.36
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
References
Bioactivity
Navigation