Molecule

ID:51338

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c11-5-7-3-4-8(6-1-2-6)12-9(7)10(13)14/h3-4,6H,1-2H2,(H,13,14)
InChIKey
NYZGRUMLPUNICU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1C(=O)O)C1CC1
Isomeric Smiles
n1c(C(=O)O)c(C#N)ccc1C1CC1
Calculated Properties
JChem
Acid pKa
3.2860737
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7125985
LogD (pH = 7.4)
-1.8793845
Log P
1.5662692
Molar Refractivity
48.4976
Polarizability
18.358232
Polar Surface Area
73.98
Rotatable Bonds
2
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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