Molecule

ID:63282

General Information
Structure
Molecular Formula
C₆H₅N₃
Molecular Mass
119.124
Exact Mass
119.04834718
Charge
0
InChI
InChI=1S/C6H5N3/c7-4-6-3-5(8)1-2-9-6/h1-3H,(H2,8,9)
InChIKey
GMKRESMCPMIWGU-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ncc1)C#N
Isomeric Smiles
N#Cc1nccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.08695043
LogD (pH = 7.4)
0.16745612
Log P
0.16859394
Molar Refractivity
33.9511
Polarizability
12.403719
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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