Molecule

ID:42604

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₂O₂
Molecular Mass
124.09746
Exact Mass
124.02727738
Charge
0
InChI
InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)
InChIKey
YPOXGDJGKBXRFP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncn1
Isomeric Smiles
C(=O)(c1ncncc1)O
Calculated Properties
JChem
Acid pKa
3.514966
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8889297
LogD (pH = 7.4)
-3.2792034
Log P
0.09316869
Molar Refractivity
29.6065
Polarizability
10.975004
Polar Surface Area
63.08
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