Molecule

ID:15243

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃
Molecular Mass
119.124
Exact Mass
119.04834718
Charge
0
InChI
InChI=1S/C6H5N3/c7-4-5-2-1-3-9-6(5)8/h1-3H,(H2,8,9)
InChIKey
YYXDQRRDNPRJFL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1N
Isomeric Smiles
c1ccc(c(n1)N)C#N
Calculated Properties
JChem
Acid pKa
19.648396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37500995
LogD (pH = 7.4)
0.37717348
Log P
0.37720114
Molar Refractivity
34.6366
Polarizability
12.403773
Polar Surface Area
62.7
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