Molecule

ID:36934

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c12-4-3-11(14)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3,5-6H2,(H,13,14)
InChIKey
OZUPHDDIYRMACA-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc2c(c1)OCCO2
Isomeric Smiles
c12cc(ccc1OCCO2)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.052405
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.67414445
LogD (pH = 7.4)
0.6647124
Log P
0.67426604
Molar Refractivity
57.2018
Polarizability
21.255138
Polar Surface Area
71.35
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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