Molecule

ID:61406

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃
Molecular Mass
135.16646
Exact Mass
135.0796473
Charge
0
InChI
InChI=1S/C7H9N3/c1-2-10-6-7(3-4-8)5-9-10/h5-6H,2-3H2,1H3
InChIKey
MDLILOGEFQBDLL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cnn(c1)CC
Isomeric Smiles
n1(ncc(c1)CC#N)CC
Calculated Properties
JChem
Acid pKa
12.827183
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.45353433
LogD (pH = 7.4)
0.4536084
Log P
0.453611
Molar Refractivity
49.9969
Polarizability
14.263511
Polar Surface Area
41.61
Rotatable Bonds
2
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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