Molecule

ID:33823

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃
Molecular Mass
135.16646
Exact Mass
135.0796473
Charge
0
InChI
InChI=1S/C7H9N3/c1-2-7-9-4-6-10(7)5-3-8/h4,6H,2,5H2,1H3
InChIKey
QGRTXXSRTQNWAE-UHFFFAOYSA-N
Canonic Smiles
CCc1nccn1CC#N
Isomeric Smiles
n1(c(ncc1)CC)CC#N
Calculated Properties
JChem
Acid pKa
12.012872
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.5355408
LogD (pH = 7.4)
0.27682745
Log P
0.43798462
Molar Refractivity
38.041
Polarizability
14.274274
Polar Surface Area
41.61
Rotatable Bonds
2
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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