Molecule

ID:61920

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃
Molecular Mass
119.124
Exact Mass
119.04834718
Charge
0
InChI
InChI=1S/C6H5N3/c1-2-5-4-8-9-6(5)7-3-1/h1-4H,(H,7,8,9)
InChIKey
GVLRTOYGRNLSDW-UHFFFAOYSA-N
Canonic Smiles
c1cnc2c(c1)cn[nH]2
Isomeric Smiles
n1[nH]c2c(c1)cccn2
Calculated Properties
JChem
Acid pKa
10.975999
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.44607082
LogD (pH = 7.4)
0.4459845
Log P
0.4460973
Molar Refractivity
33.8688
Polarizability
13.080313
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
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References
Bioactivity
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