Molecule

ID:42412

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O
Molecular Mass
158.15674
Exact Mass
158.04801282
Charge
0
InChI
InChI=1S/C9H6N2O/c1-7(8(5-10)6-11)9-3-2-4-12-9/h2-4H,1H3
InChIKey
XTCKEDGNRUKLQY-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(c1ccco1)C)C#N
Isomeric Smiles
o1c(ccc1)C(=C(C#N)C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5322016
LogD (pH = 7.4)
1.5322016
Log P
1.5322016
Molar Refractivity
43.7657
Polarizability
15.928838
Polar Surface Area
60.72
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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