Molecule

ID:53141

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)
InChIKey
PEHVGBZKEYRQSX-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1cc[nH]2
Isomeric Smiles
n1cnc2c(c1N)cc[nH]2
Calculated Properties
JChem
Acid pKa
13.624019
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3655933
LogD (pH = 7.4)
-0.018034376
Log P
0.28149107
Molar Refractivity
38.7753
Polarizability
14.218128
Polar Surface Area
67.59
Rotatable Bonds
0
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