Molecule

ID:34048

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-2-11-8-7(6-9)4-3-5-10-8/h3-5H,2H2,1H3
InChIKey
NJQMOOHWTMTWLP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncccc1C#N
Isomeric Smiles
c1(c(nccc1)OCC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4052634
LogD (pH = 7.4)
1.4052638
Log P
1.4052638
Molar Refractivity
41.148
Polarizability
15.628394
Polar Surface Area
45.91
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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