Molecule

ID:82117

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H
InChIKey
FNCOVSWSZZVFBQ-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc(cc1)O)C#N
Isomeric Smiles
N#CC(=Cc1ccc(cc1)O)C#N
Calculated Properties
JChem
Acid pKa
7.5372906
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8650517
LogD (pH = 7.4)
1.6331195
Log P
1.8689951
Molar Refractivity
49.0737
Polarizability
17.809284
Polar Surface Area
67.81
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
No Data Available
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Molecule Details
References
Bioactivity
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