Molecule

ID:59132

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃
Molecular Mass
121.13988
Exact Mass
121.06399724
Charge
0
InChI
InChI=1S/C6H7N3/c1-6-4-8-9(5-6)3-2-7/h4-5H,3H2,1H3
InChIKey
LRPWERNNRZKVSS-UHFFFAOYSA-N
Canonic Smiles
Cc1cn(nc1)CC#N
Isomeric Smiles
n1cc(cn1CC#N)C
Calculated Properties
JChem
Acid pKa
11.72685
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.45036855
LogD (pH = 7.4)
0.45043787
Log P
0.45045945
Molar Refractivity
45.0665
Polarizability
12.433245
Polar Surface Area
41.61
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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