Molecule

ID:34046

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,1H3
InChIKey
IHWZCGMZILLKFD-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1C#N
Isomeric Smiles
c1(c(nccc1)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0484555
LogD (pH = 7.4)
1.0484558
Log P
1.0484558
Molar Refractivity
36.3994
Polarizability
13.791095
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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