Molecule

ID:42413

General Information
Structure
Molecular Formula
C₁₀H₆N₂O₂
Molecular Mass
186.16684
Exact Mass
186.04292744
Charge
0
InChI
InChI=1S/C10H6N2O2/c11-6-8-7(3-4-12-10(8)13)9-2-1-5-14-9/h1-5H,(H,12,13)
InChIKey
XKEDKUUNIFBRGE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]ccc1c1ccco1
Isomeric Smiles
c1(cc[nH]c(=O)c1C#N)c1ccco1
Calculated Properties
JChem
Acid pKa
7.4695454
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.40076303
LogD (pH = 7.4)
0.17748983
Log P
0.40486574
Molar Refractivity
49.8668
Polarizability
18.18675
Polar Surface Area
66.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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