Molecule

ID:36819

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-15-8-3-4-10(16-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKey
ZKFAQZPGKBJSKW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)CC#N)OC
Isomeric Smiles
c1(cc(ccc1OC)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
11.775376
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84579074
LogD (pH = 7.4)
0.8457735
Log P
0.845791
Molar Refractivity
59.1708
Polarizability
21.968353
Polar Surface Area
71.35
Rotatable Bonds
4
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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