Molecule

ID:68622

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃
Molecular Mass
123.15576
Exact Mass
123.0796473
Charge
0
InChI
InChI=1S/C6H9N3/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2H2,(H3,7,8,9)
InChIKey
MXVAGCQKBDMKPG-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)C1CC1
Isomeric Smiles
[nH]1nc(cc1N)C1CC1
Calculated Properties
JChem
Acid pKa
14.614956
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.42625222
LogD (pH = 7.4)
0.44866782
Log P
0.44896126
Molar Refractivity
35.6898
Polarizability
12.991034
Polar Surface Area
54.7
Rotatable Bonds
1
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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