Molecule

ID:105107

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₂
Molecular Mass
186.16684
Exact Mass
186.04292744
Charge
0
InChI
InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
InChIKey
VTJXFTPMFYAJJU-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc(c(c1)O)O)C#N
Isomeric Smiles
Oc1c(O)cc(cc1)C=C(C#N)C#N
Calculated Properties
JChem
Acid pKa
7.6317396
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5622566
LogD (pH = 7.4)
1.3666905
Log P
1.5654298
Molar Refractivity
51.0546
Polarizability
18.43874
Polar Surface Area
88.04
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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