Molecule

ID:105295

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-4,9,13H,5H2
InChIKey
PDRLQWJJFLVIRC-UHFFFAOYSA-N
Canonic Smiles
N#CC(Cc1ccc(cc1)O)C#N
Isomeric Smiles
Oc1ccc(CC(C#N)C#N)cc1
Calculated Properties
JChem
Acid pKa
8.928731
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6024145
LogD (pH = 7.4)
1.5900187
Log P
1.6025741
Molar Refractivity
48.1978
Polarizability
17.983557
Polar Surface Area
67.81
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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