Molecule

ID:44328

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-2-16-11(14)10(13-15)12-8-9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3,(H,12,13)
InChIKey
PHPBKSQXILNADJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=N\O)/NCc1ccccc1
Isomeric Smiles
C(=N\O)(\C(=O)OCC)/NCc1ccccc1
Calculated Properties
JChem
Acid pKa
7.5190363
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7299507
LogD (pH = 7.4)
1.4898783
Log P
1.7340702
Molar Refractivity
59.1095
Polarizability
22.875216
Polar Surface Area
70.92
Rotatable Bonds
5
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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