Molecule

ID:115278

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₃
Molecular Mass
228.20352
Exact Mass
228.05349213
Charge
0
InChI
InChI=1S/C12H8N2O3/c13-4-3-9-6-11(17-14-9)8-1-2-10-12(5-8)16-7-15-10/h1-2,5-6H,3,7H2
InChIKey
QACRJTGBJZYMHW-UHFFFAOYSA-N
Canonic Smiles
N#CCc1noc(c1)c1ccc2c(c1)OCO2
Isomeric Smiles
c1(onc(c1)CC#N)c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
10.537381
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6097941
LogD (pH = 7.4)
1.6094825
Log P
1.6097987
Molar Refractivity
58.1955
Polarizability
23.260124
Polar Surface Area
68.28
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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