Molecule

ID:61407

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃
Molecular Mass
135.16646
Exact Mass
135.0796473
Charge
0
InChI
InChI=1S/C7H9N3/c1-6-7(3-4-8)5-10(2)9-6/h5H,3H2,1-2H3
InChIKey
NWHFTWDQSDQNBB-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1CC#N)C
Isomeric Smiles
n1(nc(c(c1)CC#N)C)C
Calculated Properties
JChem
Acid pKa
12.808693
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.22745667
LogD (pH = 7.4)
0.22816242
Log P
0.2281732
Molar Refractivity
49.8398
Polarizability
14.185126
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
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Molecule Details
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References
Bioactivity
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