Molecule

ID:36910

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3,6-7H2,(H,13,14)
InChIKey
PUFRJEPXMFFFFK-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccc2c(c1)OCO2
Isomeric Smiles
c1cc(cc2c1OCO2)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.380472
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.49071476
LogD (pH = 7.4)
0.44922873
Log P
0.49127164
Molar Refractivity
55.0655
Polarizability
21.261084
Polar Surface Area
71.35
Rotatable Bonds
3
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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