Molecule

ID:58

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₅
Molecular Mass
135.1267
Exact Mass
135.05449519
Charge
0
InChI
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey
GFFGJBXGBJISGV-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1[nH]cn2
Isomeric Smiles
[nH]1c2c(nc1)ncnc2N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.54
LogD (pH = 5.5)
-0.76
Log P
-0.53
Rotatable Bonds
0
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.35
Polar Surface Area
80.48
Polarizability
12.37
Molar Refractivity
36.60
LOG S
-1.74
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...