Molecule

ID:105105

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
InChIKey
UOHFCPXBKJPCAD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C=C(C#N)C#N
Isomeric Smiles
COc1ccc(cc1)C=C(C#N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0148892
LogD (pH = 7.4)
2.0148892
Log P
2.0148892
Molar Refractivity
53.556
Polarizability
19.721043
Polar Surface Area
56.81
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
References
Bioactivity
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