Molecule

ID:16205

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄
Molecular Mass
170.17074
Exact Mass
170.05924621
Charge
0
InChI
InChI=1S/C9H6N4/c10-5-7-4-6-2-1-3-12-9(6)13-8(7)11/h1-4H,(H2,11,12,13)
InChIKey
OAKUSQCSHYQNHJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cccnc2nc1N
Isomeric Smiles
c1cnc2c(c1)cc(c(n2)N)C#N
Calculated Properties
JChem
Acid pKa
18.60048
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8598602
LogD (pH = 7.4)
0.85986036
Log P
0.85986036
Molar Refractivity
50.1307
Polarizability
18.343323
Polar Surface Area
75.59
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