Molecule

ID:92781

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-10-7-2-3-9-6(4-7)5-8/h2-4H,1H3
InChIKey
PWGGPHUKKQTXAY-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1)C#N
Isomeric Smiles
n1c(cc(cc1)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8394644
LogD (pH = 7.4)
0.8398438
Log P
0.83984864
Molar Refractivity
35.7139
Polarizability
13.788131
Polar Surface Area
45.91
Rotatable Bonds
1
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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