Molecule

ID:40869

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-9-11(7-8-15)12(16)14(13-9)10-5-3-2-4-6-10/h2-6,13,15H,7-8H2,1H3
InChIKey
JQICUSPEMWKTSQ-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]n(c1=O)c1ccccc1
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)CCO)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.016489
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.67907697
LogD (pH = 7.4)
0.592474
Log P
0.6803183
Molar Refractivity
73.0218
Polarizability
23.357466
Polar Surface Area
52.57
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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