Molecule

ID:51842

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃
Molecular Mass
121.13988
Exact Mass
121.06399724
Charge
0
InChI
InChI=1S/C6H7N3/c1-5-6(2-3-7)9-4-8-5/h4H,2H2,1H3,(H,8,9)
InChIKey
RREQMVIEIZZIPD-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CC#N)nc[nH]1
Isomeric Smiles
n1c(c([nH]c1)C)CC#N
Calculated Properties
JChem
Acid pKa
12.211163
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44659716
LogD (pH = 7.4)
0.115209684
Log P
0.1358846
Molar Refractivity
34.0774
Polarizability
12.43785
Polar Surface Area
52.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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