Molecule

ID:44061

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10-8(6-11-14)5-7-3-1-2-4-9(7)12-10/h1-6,14H,(H,12,13)/b11-6+
InChIKey
NEVZQDWMLBBTEW-IZZDOVSWSA-N
Canonic Smiles
O/N=C/c1cc2ccccc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cccc2)/C=N/O
Calculated Properties
JChem
Acid pKa
8.243333
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.034425
LogD (pH = 7.4)
0.9772862
Log P
1.035249
Molar Refractivity
54.2498
Polarizability
19.417095
Polar Surface Area
61.69
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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